Molecule SMILES: CC1C2CC1(C2)C1CO1
Rotational constants A, B, C (GHz): 2.61875, 1.43327, 1.173
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3479
Electronic spatial extent r2 (Bohr^2): 1148.4705
Zero-point vibrational energy (Hartree): 0.182982
Internal energy at 0 K (Hartree): -387.017333
Internal energy at 298.15 K (Hartree): -387.009022
Enthalpy at 298.15 K (Hartree): -387.008078
Free energy at 298.15 K (Hartree): -387.05059
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1992.5305827181
Atomization energy at 298.15 K (kcal/mol): -2005.9799831151
Atomization enthalpy at 298.15 K (kcal/mol): -2017.834883143
Atomization free energy at 298.15 K (kcal/mol): -1850.7737895821