Molecule SMILES: CC1C2CC1(CO)C2C
Rotational constants A, B, C (GHz): 1.93134, 1.49384, 1.13832
Dipole moment mu (Debye): 1.4078
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1245.6705
Zero-point vibrational energy (Hartree): 0.205084
Internal energy at 0 K (Hartree): -388.239053
Internal energy at 298.15 K (Hartree): -388.229278
Enthalpy at 298.15 K (Hartree): -388.228334
Free energy at 298.15 K (Hartree): -388.273399
Heat capacity at 298.15 K (cal/mol K): 37.178
Atomization energy at 0 K (kcal/mol): -2131.3192582841
Atomization energy at 298.15 K (kcal/mol): -2145.6270909931
Atomization enthalpy at 298.15 K (kcal/mol): -2158.667983031
Atomization free energy at 298.15 K (kcal/mol): -1976.8748606771