Molecule SMILES: CC1(C)C=CC2CC12O
Rotational constants A, B, C (GHz): 2.14046, 1.82529, 1.44803
Dipole moment mu (Debye): 1.2325
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1042.463
Zero-point vibrational energy (Hartree): 0.181468
Internal energy at 0 K (Hartree): -387.088713
Internal energy at 298.15 K (Hartree): -387.079791
Enthalpy at 298.15 K (Hartree): -387.078847
Free energy at 298.15 K (Hartree): -387.121231
Heat capacity at 298.15 K (cal/mol K): 35.961
Atomization energy at 0 K (kcal/mol): -2037.322175138
Atomization energy at 298.15 K (kcal/mol): -2050.3881675361
Atomization enthalpy at 298.15 K (kcal/mol): -2062.243067564
Atomization free energy at 298.15 K (kcal/mol): -1895.1016528511