Molecule SMILES: OC1(CC(C1)C=O)C=O
Rotational constants A, B, C (GHz): 3.58088, 0.94493, 0.84996
Dipole moment mu (Debye): 0.6355
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1334.9811
Zero-point vibrational energy (Hartree): 0.132818
Internal energy at 0 K (Hartree): -458.967245
Internal energy at 298.15 K (Hartree): -458.958231
Enthalpy at 298.15 K (Hartree): -458.957287
Free energy at 298.15 K (Hartree): -459.001995
Heat capacity at 298.15 K (cal/mol K): 32.459
Atomization energy at 0 K (kcal/mol): -1688.4334462281
Atomization energy at 298.15 K (kcal/mol): -1697.8862418041
Atomization enthalpy at 298.15 K (kcal/mol): -1707.3691578121
Atomization free energy at 298.15 K (kcal/mol): -1573.8434002291