Molecule SMILES: CCC(=O)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.33048, 1.28536, 0.94498
Dipole moment mu (Debye): 2.9073
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1295.4773
Zero-point vibrational energy (Hartree): 0.156327
Internal energy at 0 K (Hartree): -460.157334
Internal energy at 298.15 K (Hartree): -460.147465
Enthalpy at 298.15 K (Hartree): -460.146521
Free energy at 298.15 K (Hartree): -460.192779
Heat capacity at 298.15 K (cal/mol K): 35.356
Atomization energy at 0 K (kcal/mol): -1807.3733846151
Atomization energy at 298.15 K (kcal/mol): -1818.0667654841
Atomization enthalpy at 298.15 K (kcal/mol): -1828.7356735021
Atomization free energy at 298.15 K (kcal/mol): -1679.8484955991