Molecule SMILES: ON=C1CNCC1C#N
Rotational constants A, B, C (GHz): 2.05606, 1.5432, 0.92642
Dipole moment mu (Debye): 4.1141
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1203.7695
Zero-point vibrational energy (Hartree): 0.125505
Internal energy at 0 K (Hartree): -434.033906
Internal energy at 298.15 K (Hartree): -434.025551
Enthalpy at 298.15 K (Hartree): -434.024607
Free energy at 298.15 K (Hartree): -434.067419
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1557.460395257
Atomization energy at 298.15 K (kcal/mol): -1566.4375390111
Atomization enthalpy at 298.15 K (kcal/mol): -1575.327459014
Atomization free energy at 298.15 K (kcal/mol): -1448.367328098