Molecule SMILES: CC1(O)C(O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.0188, 1.53187, 1.27504
Dipole moment mu (Debye): 3.3784
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1112.0282
Zero-point vibrational energy (Hartree): 0.155311
Internal energy at 0 K (Hartree): -460.162381
Internal energy at 298.15 K (Hartree): -460.152435
Enthalpy at 298.15 K (Hartree): -460.151491
Free energy at 298.15 K (Hartree): -460.196306
Heat capacity at 298.15 K (cal/mol K): 37.226
Atomization energy at 0 K (kcal/mol): -1810.5404225381
Atomization energy at 298.15 K (kcal/mol): -1821.1854852141
Atomization enthalpy at 298.15 K (kcal/mol): -1831.8543932321
Atomization free energy at 298.15 K (kcal/mol): -1682.061719842