Molecule SMILES: CC1C2CC(C)(CO)C12
Rotational constants A, B, C (GHz): 2.46358, 1.342, 1.08005
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1243.7752
Zero-point vibrational energy (Hartree): 0.204938
Internal energy at 0 K (Hartree): -388.257436
Internal energy at 298.15 K (Hartree): -388.247752
Enthalpy at 298.15 K (Hartree): -388.246808
Free energy at 298.15 K (Hartree): -388.291338
Heat capacity at 298.15 K (cal/mol K): 37.575
Atomization energy at 0 K (kcal/mol): -2142.854756231
Atomization energy at 298.15 K (kcal/mol): -2157.2196922591
Atomization enthalpy at 298.15 K (kcal/mol): -2170.260584297
Atomization free energy at 298.15 K (kcal/mol): -1988.1317446281