Molecule SMILES: CC1C2CC(CO)C12C
Rotational constants A, B, C (GHz): 2.15751, 1.24566, 1.09175
Dipole moment mu (Debye): 1.285
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1295.3689
Zero-point vibrational energy (Hartree): 0.204659
Internal energy at 0 K (Hartree): -388.26085
Internal energy at 298.15 K (Hartree): -388.250815
Enthalpy at 298.15 K (Hartree): -388.249871
Free energy at 298.15 K (Hartree): -388.295459
Heat capacity at 298.15 K (cal/mol K): 37.814
Atomization energy at 0 K (kcal/mol): -2144.9970719571
Atomization energy at 298.15 K (kcal/mol): -2159.1417523261
Atomization enthalpy at 298.15 K (kcal/mol): -2172.182644364
Atomization free energy at 298.15 K (kcal/mol): -1990.7177092171