Molecule SMILES: CC(O)C1CC1CC=O
Rotational constants A, B, C (GHz): 3.26615, 0.78464, 0.71126
Dipole moment mu (Debye): 3.7958
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1640.6664
Zero-point vibrational energy (Hartree): 0.17948
Internal energy at 0 K (Hartree): -424.221107
Internal energy at 298.15 K (Hartree): -424.210676
Enthalpy at 298.15 K (Hartree): -424.209732
Free energy at 298.15 K (Hartree): -424.25787
Heat capacity at 298.15 K (cal/mol K): 37.186
Atomization energy at 0 K (kcal/mol): -1983.7247489211
Atomization energy at 298.15 K (kcal/mol): -1995.8432027291
Atomization enthalpy at 298.15 K (kcal/mol): -2007.698102757
Atomization free energy at 298.15 K (kcal/mol): -1843.9119786671