Molecule SMILES: CC1CCC2(C)CC12O
Rotational constants A, B, C (GHz): 2.38014, 1.57957, 1.16236
Dipole moment mu (Debye): 1.1416
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1177.1719
Zero-point vibrational energy (Hartree): 0.205454
Internal energy at 0 K (Hartree): -388.30462
Internal energy at 298.15 K (Hartree): -388.29517
Enthalpy at 298.15 K (Hartree): -388.294226
Free energy at 298.15 K (Hartree): -388.33783
Heat capacity at 298.15 K (cal/mol K): 37.437
Atomization energy at 0 K (kcal/mol): -2172.4631408871
Atomization energy at 298.15 K (kcal/mol): -2186.9749140211
Atomization enthalpy at 298.15 K (kcal/mol): -2200.015806059
Atomization free energy at 298.15 K (kcal/mol): -2017.3058930561