Molecule SMILES: CC1CCC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.34267, 1.58162, 1.06882
Dipole moment mu (Debye): 5.1811
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1154.7621
Zero-point vibrational energy (Hartree): 0.160699
Internal energy at 0 K (Hartree): -419.263978
Internal energy at 298.15 K (Hartree): -419.255407
Enthalpy at 298.15 K (Hartree): -419.254463
Free energy at 298.15 K (Hartree): -419.297239
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1850.094197335
Atomization energy at 298.15 K (kcal/mol): -1861.602084886
Atomization enthalpy at 298.15 K (kcal/mol): -1872.270992904
Atomization free energy at 298.15 K (kcal/mol): -1721.0946621691