Molecule SMILES: O=CC(CC1CO1)C=O
Rotational constants A, B, C (GHz): 2.72876, 0.97494, 0.7977
Dipole moment mu (Debye): 2.488
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1414.2971
Zero-point vibrational energy (Hartree): 0.132254
Internal energy at 0 K (Hartree): -458.950954
Internal energy at 298.15 K (Hartree): -458.941494
Enthalpy at 298.15 K (Hartree): -458.94055
Free energy at 298.15 K (Hartree): -458.986854
Heat capacity at 298.15 K (cal/mol K): 32.167
Atomization energy at 0 K (kcal/mol): -1678.2106971091
Atomization energy at 298.15 K (kcal/mol): -1687.3836236711
Atomization enthalpy at 298.15 K (kcal/mol): -1696.866539679
Atomization free energy at 298.15 K (kcal/mol): -1564.3422864601