Molecule SMILES: N=C(C#N)N1CC1C=O
Rotational constants A, B, C (GHz): 2.27619, 1.62295, 1.25459
Dipole moment mu (Debye): 6.3098
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1016.9075
Zero-point vibrational energy (Hartree): 0.099551
Internal energy at 0 K (Hartree): -432.846515
Internal energy at 298.15 K (Hartree): -432.838026
Enthalpy at 298.15 K (Hartree): -432.837082
Free energy at 298.15 K (Hartree): -432.880326
Heat capacity at 298.15 K (cal/mol K): 29.481
Atomization energy at 0 K (kcal/mol): -1440.213476152
Atomization energy at 298.15 K (kcal/mol): -1447.329428212
Atomization enthalpy at 298.15 K (kcal/mol): -1455.033356205
Atomization free energy at 298.15 K (kcal/mol): -1344.678368447