Molecule SMILES: CC1CC(C)=CCC1=O
Rotational constants A, B, C (GHz): 2.64671, 1.29909, 0.92972
Dipole moment mu (Debye): 2.8044
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1308.9833
Zero-point vibrational energy (Hartree): 0.181956
Internal energy at 0 K (Hartree): -387.141877
Internal energy at 298.15 K (Hartree): -387.132598
Enthalpy at 298.15 K (Hartree): -387.131654
Free energy at 298.15 K (Hartree): -387.17585
Heat capacity at 298.15 K (cal/mol K): 35.032
Atomization energy at 0 K (kcal/mol): -2070.6830636141
Atomization energy at 298.15 K (kcal/mol): -2083.5250352991
Atomization enthalpy at 298.15 K (kcal/mol): -2095.379935327
Atomization free energy at 298.15 K (kcal/mol): -1929.3755669221