Molecule SMILES: CC(CO)(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.10745, 1.37835, 1.06632
Dipole moment mu (Debye): 1.931
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1199.5089
Zero-point vibrational energy (Hartree): 0.155826
Internal energy at 0 K (Hartree): -460.137369
Internal energy at 298.15 K (Hartree): -460.127239
Enthalpy at 298.15 K (Hartree): -460.126295
Free energy at 298.15 K (Hartree): -460.173025
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1794.8451674301
Atomization energy at 298.15 K (kcal/mol): -1805.37476845
Atomization enthalpy at 298.15 K (kcal/mol): -1816.0436764681
Atomization free energy at 298.15 K (kcal/mol): -1667.452682813