Molecule SMILES: CC1CC2CC(C)(O)C12
Rotational constants A, B, C (GHz): 2.46563, 1.51778, 1.18539
Dipole moment mu (Debye): 1.374
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1171.6492
Zero-point vibrational energy (Hartree): 0.20494
Internal energy at 0 K (Hartree): -388.270178
Internal energy at 298.15 K (Hartree): -388.260844
Enthalpy at 298.15 K (Hartree): -388.2599
Free energy at 298.15 K (Hartree): -388.304027
Heat capacity at 298.15 K (cal/mol K): 36.902
Atomization energy at 0 K (kcal/mol): -2150.8504759091
Atomization energy at 298.15 K (kcal/mol): -2165.4350400871
Atomization enthalpy at 298.15 K (kcal/mol): -2178.475932125
Atomization free energy at 298.15 K (kcal/mol): -1996.0942063291