Molecule SMILES: CC(CC=O)C1CC1O
Rotational constants A, B, C (GHz): 2.91186, 0.89952, 0.74904
Dipole moment mu (Debye): 4.2886
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1534.2835
Zero-point vibrational energy (Hartree): 0.179526
Internal energy at 0 K (Hartree): -424.219483
Internal energy at 298.15 K (Hartree): -424.209167
Enthalpy at 298.15 K (Hartree): -424.208223
Free energy at 298.15 K (Hartree): -424.255658
Heat capacity at 298.15 K (cal/mol K): 37.098
Atomization energy at 0 K (kcal/mol): -1982.7056743051
Atomization energy at 298.15 K (kcal/mol): -1994.896291648
Atomization enthalpy at 298.15 K (kcal/mol): -2006.751191676
Atomization free energy at 298.15 K (kcal/mol): -1842.523928759