Molecule SMILES: CCN1C2CC1C21CO1
Rotational constants A, B, C (GHz): 2.87381, 1.35626, 1.08686
Dipole moment mu (Debye): 1.4409
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1182.113
Zero-point vibrational energy (Hartree): 0.170113
Internal energy at 0 K (Hartree): -403.042197
Internal energy at 298.15 K (Hartree): -403.033878
Enthalpy at 298.15 K (Hartree): -403.032933
Free energy at 298.15 K (Hartree): -403.0752
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1859.52879515
Atomization energy at 298.15 K (kcal/mol): -1872.0839952221
Atomization enthalpy at 298.15 K (kcal/mol): -1883.345271736
Atomization free energy at 298.15 K (kcal/mol): -1723.989988695