Molecule SMILES: CC1C2C3CC2C13CO
Rotational constants A, B, C (GHz): 2.25637, 1.74431, 1.20879
Dipole moment mu (Debye): 1.3935
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1109.8969
Zero-point vibrational energy (Hartree): 0.182151
Internal energy at 0 K (Hartree): -387.012722
Internal energy at 298.15 K (Hartree): -387.004095
Enthalpy at 298.15 K (Hartree): -387.003151
Free energy at 298.15 K (Hartree): -387.045773
Heat capacity at 298.15 K (cal/mol K): 33.481
Atomization energy at 0 K (kcal/mol): -1989.6371387191
Atomization energy at 298.15 K (kcal/mol): -2002.8882462721
Atomization enthalpy at 298.15 K (kcal/mol): -2014.7431463
Atomization free energy at 298.15 K (kcal/mol): -1847.7510787291