Molecule SMILES: O=CC1CC=CC2CC12
Rotational constants A, B, C (GHz): 3.10541, 1.28101, 1.01803
Dipole moment mu (Debye): 2.7068
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1180.831
Zero-point vibrational energy (Hartree): 0.160514
Internal energy at 0 K (Hartree): -385.901519
Internal energy at 298.15 K (Hartree): -385.893569
Enthalpy at 298.15 K (Hartree): -385.892624
Free energy at 298.15 K (Hartree): -385.934471
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1920.1988753061
Atomization energy at 298.15 K (kcal/mol): -1932.0977009641
Atomization enthalpy at 298.15 K (kcal/mol): -1942.765981473
Atomization free energy at 298.15 K (kcal/mol): -1791.621653697