Molecule SMILES: CC12CC1C1(CC1)CO2
Rotational constants A, B, C (GHz): 3.27401, 1.29684, 1.20694
Dipole moment mu (Debye): 1.2414
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1151.0934
Zero-point vibrational energy (Hartree): 0.182809
Internal energy at 0 K (Hartree): -387.070563
Internal energy at 298.15 K (Hartree): -387.062294
Enthalpy at 298.15 K (Hartree): -387.06135
Free energy at 298.15 K (Hartree): -387.102931
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -2025.9328867881
Atomization energy at 298.15 K (kcal/mol): -2039.4086425631
Atomization enthalpy at 298.15 K (kcal/mol): -2051.263542591
Atomization free energy at 298.15 K (kcal/mol): -1883.6182381511