Molecule SMILES: CC1C2CCC1C21CO1
Rotational constants A, B, C (GHz): 3.07876, 1.45692, 1.28204
Dipole moment mu (Debye): 1.8242
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3355
Electronic spatial extent r2 (Bohr^2): 1086.204
Zero-point vibrational energy (Hartree): 0.184182
Internal energy at 0 K (Hartree): -387.062383
Internal energy at 298.15 K (Hartree): -387.054528
Enthalpy at 298.15 K (Hartree): -387.053584
Free energy at 298.15 K (Hartree): -387.094256
Heat capacity at 298.15 K (cal/mol K): 31.863
Atomization energy at 0 K (kcal/mol): -2020.7998631681
Atomization energy at 298.15 K (kcal/mol): -2034.5354076691
Atomization enthalpy at 298.15 K (kcal/mol): -2046.390307697
Atomization free energy at 298.15 K (kcal/mol): -1878.174597576