Molecule SMILES: COC1C2CC1(C)CC2
Rotational constants A, B, C (GHz): 2.44611, 1.4926, 1.15667
Dipole moment mu (Debye): 0.9357
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3325
Electronic spatial extent r2 (Bohr^2): 1194.3069
Zero-point vibrational energy (Hartree): 0.206519
Internal energy at 0 K (Hartree): -388.27989
Internal energy at 298.15 K (Hartree): -388.27097
Enthalpy at 298.15 K (Hartree): -388.270026
Free energy at 298.15 K (Hartree): -388.313061
Heat capacity at 298.15 K (cal/mol K): 34.981
Atomization energy at 0 K (kcal/mol): -2156.9448433171
Atomization energy at 298.15 K (kcal/mol): -2171.789196221
Atomization enthalpy at 298.15 K (kcal/mol): -2184.830088259
Atomization free energy at 298.15 K (kcal/mol): -2001.763122635