Molecule SMILES: CC1C2CC2(CO)C1C
Rotational constants A, B, C (GHz): 2.54668, 1.21394, 1.08522
Dipole moment mu (Debye): 1.307
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1281.8011
Zero-point vibrational energy (Hartree): 0.20481
Internal energy at 0 K (Hartree): -388.264138
Internal energy at 298.15 K (Hartree): -388.254207
Enthalpy at 298.15 K (Hartree): -388.253263
Free energy at 298.15 K (Hartree): -388.298484
Heat capacity at 298.15 K (cal/mol K): 37.742
Atomization energy at 0 K (kcal/mol): -2147.0603215491
Atomization energy at 298.15 K (kcal/mol): -2161.2702628541
Atomization enthalpy at 298.15 K (kcal/mol): -2174.311154892
Atomization free energy at 298.15 K (kcal/mol): -1992.615923942