Molecule SMILES: CC1CC2CC1(C)CO2
Rotational constants A, B, C (GHz): 2.31925, 1.80188, 1.33087
Dipole moment mu (Debye): 1.6318
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1081.2441
Zero-point vibrational energy (Hartree): 0.207783
Internal energy at 0 K (Hartree): -388.315024
Internal energy at 298.15 K (Hartree): -388.30672
Enthalpy at 298.15 K (Hartree): -388.305776
Free energy at 298.15 K (Hartree): -388.347133
Heat capacity at 298.15 K (cal/mol K): 34.107
Atomization energy at 0 K (kcal/mol): -2178.9917445231
Atomization energy at 298.15 K (kcal/mol): -2194.2226429711
Atomization enthalpy at 298.15 K (kcal/mol): -2207.263535009
Atomization free energy at 298.15 K (kcal/mol): -2023.1436092831