Molecule SMILES: CCC12CC(C)(O1)C2C
Rotational constants A, B, C (GHz): 2.6219, 1.30686, 1.05969
Dipole moment mu (Debye): 1.5659
Isotropic polarizability alpha (Bohr^3): 86.69
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1283.3822
Zero-point vibrational energy (Hartree): 0.203358
Internal energy at 0 K (Hartree): -388.25145
Internal energy at 298.15 K (Hartree): -388.24153
Enthalpy at 298.15 K (Hartree): -388.240586
Free energy at 298.15 K (Hartree): -388.285694
Heat capacity at 298.15 K (cal/mol K): 37.937
Atomization energy at 0 K (kcal/mol): -2139.098487357
Atomization energy at 298.15 K (kcal/mol): -2153.3153312611
Atomization enthalpy at 298.15 K (kcal/mol): -2166.356223299
Atomization free energy at 298.15 K (kcal/mol): -1984.5900838321