Molecule SMILES: CC(OC=O)C1CO1
Rotational constants A, B, C (GHz): 3.31883, 1.40311, 1.09627
Dipole moment mu (Debye): 4.098
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1070.5204
Zero-point vibrational energy (Hartree): 0.128058
Internal energy at 0 K (Hartree): -420.873587
Internal energy at 298.15 K (Hartree): -420.865091
Enthalpy at 298.15 K (Hartree): -420.864147
Free energy at 298.15 K (Hartree): -420.907952
Heat capacity at 298.15 K (cal/mol K): 29.11
Atomization energy at 0 K (kcal/mol): -1533.5102592541
Atomization energy at 298.15 K (kcal/mol): -1542.398924239
Atomization enthalpy at 298.15 K (kcal/mol): -1551.289471751
Atomization free energy at 298.15 K (kcal/mol): -1427.8057406951