Molecule SMILES: CC1C2C(C)CC12CO
Rotational constants A, B, C (GHz): 2.65363, 1.15581, 0.9857
Dipole moment mu (Debye): 1.5626
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1337.0202
Zero-point vibrational energy (Hartree): 0.205166
Internal energy at 0 K (Hartree): -388.26188
Internal energy at 298.15 K (Hartree): -388.252005
Enthalpy at 298.15 K (Hartree): -388.251061
Free energy at 298.15 K (Hartree): -388.296245
Heat capacity at 298.15 K (cal/mol K): 37.58
Atomization energy at 0 K (kcal/mol): -2145.6434062271
Atomization energy at 298.15 K (kcal/mol): -2159.8884880361
Atomization enthalpy at 298.15 K (kcal/mol): -2172.929380074
Atomization free energy at 298.15 K (kcal/mol): -1991.2109312911