Molecule SMILES: CC1C2CC1C21CO1
Rotational constants A, B, C (GHz): 4.92193, 1.5959, 1.43486
Dipole moment mu (Debye): 1.8996
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0982
HOMO-LUMO gap (Hartree): 0.3512
Electronic spatial extent r2 (Bohr^2): 925.2272
Zero-point vibrational energy (Hartree): 0.154075
Internal energy at 0 K (Hartree): -347.726092
Internal energy at 298.15 K (Hartree): -347.719061
Enthalpy at 298.15 K (Hartree): -347.718116
Free energy at 298.15 K (Hartree): -347.756915
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1713.964904911
Atomization energy at 298.15 K (kcal/mol): -1725.5512310871
Atomization enthalpy at 298.15 K (kcal/mol): -1735.6271431
Atomization free energy at 298.15 K (kcal/mol): -1593.1788350461