Molecule SMILES: CC12CC=C3CC1C23O
Rotational constants A, B, C (GHz): 2.30478, 1.92845, 1.53228
Dipole moment mu (Debye): 1.222
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 974.208
Zero-point vibrational energy (Hartree): 0.158173
Internal energy at 0 K (Hartree): -385.786847
Internal energy at 298.15 K (Hartree): -385.77877
Enthalpy at 298.15 K (Hartree): -385.777825
Free energy at 298.15 K (Hartree): -385.81862
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1848.2411632581
Atomization energy at 298.15 K (kcal/mol): -1860.0602952731
Atomization enthalpy at 298.15 K (kcal/mol): -1870.728575782
Atomization free energy at 298.15 K (kcal/mol): -1718.9241085381