Molecule SMILES: CCC(C=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.10893, 1.21694, 0.97882
Dipole moment mu (Debye): 1.5502
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1334.3879
Zero-point vibrational energy (Hartree): 0.178963
Internal energy at 0 K (Hartree): -424.221022
Internal energy at 298.15 K (Hartree): -424.210535
Enthalpy at 298.15 K (Hartree): -424.209591
Free energy at 298.15 K (Hartree): -424.257451
Heat capacity at 298.15 K (cal/mol K): 37.739
Atomization energy at 0 K (kcal/mol): -1983.6714106561
Atomization energy at 298.15 K (kcal/mol): -1995.75472396
Atomization enthalpy at 298.15 K (kcal/mol): -2007.609623988
Atomization free energy at 298.15 K (kcal/mol): -1843.649052396