Molecule SMILES: CC1CC(CO)CC1=O
Rotational constants A, B, C (GHz): 3.20643, 0.97738, 0.78789
Dipole moment mu (Debye): 3.7479
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1466.0142
Zero-point vibrational energy (Hartree): 0.181636
Internal energy at 0 K (Hartree): -424.263636
Internal energy at 298.15 K (Hartree): -424.254008
Enthalpy at 298.15 K (Hartree): -424.253063
Free energy at 298.15 K (Hartree): -424.298411
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -2010.4120791821
Atomization energy at 298.15 K (kcal/mol): -2023.0344227171
Atomization enthalpy at 298.15 K (kcal/mol): -2034.888695236
Atomization free energy at 298.15 K (kcal/mol): -1869.351821036