Molecule SMILES: CN1CC=CN(C1=O)C
Rotational constants A, B, C (GHz): 2.36421, 1.79415, 1.03995
Dipole moment mu (Debye): 2.8231
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1151.9949
Zero-point vibrational energy (Hartree): 0.160087
Internal energy at 0 K (Hartree): -419.258995
Internal energy at 298.15 K (Hartree): -419.249638
Enthalpy at 298.15 K (Hartree): -419.248694
Free energy at 298.15 K (Hartree): -419.294127
Heat capacity at 298.15 K (cal/mol K): 32.862
Atomization energy at 0 K (kcal/mol): -1846.967319988
Atomization energy at 298.15 K (kcal/mol): -1857.981985465
Atomization enthalpy at 298.15 K (kcal/mol): -1868.650893483
Atomization free energy at 298.15 K (kcal/mol): -1719.141854161