Molecule SMILES: OC(CC=O)C1CCC1
Rotational constants A, B, C (GHz): 4.28269, 0.74492, 0.70897
Dipole moment mu (Debye): 3.2963
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1636.6097
Zero-point vibrational energy (Hartree): 0.180742
Internal energy at 0 K (Hartree): -424.221883
Internal energy at 298.15 K (Hartree): -424.21206
Enthalpy at 298.15 K (Hartree): -424.211115
Free energy at 298.15 K (Hartree): -424.257645
Heat capacity at 298.15 K (cal/mol K): 35.447
Atomization energy at 0 K (kcal/mol): -1984.211695905
Atomization energy at 298.15 K (kcal/mol): -1996.7116751851
Atomization enthalpy at 298.15 K (kcal/mol): -2008.565947704
Atomization free energy at 298.15 K (kcal/mol): -1843.7707891421