Molecule SMILES: N=C(C=O)N1CCN=C1
Rotational constants A, B, C (GHz): 3.9416, 1.08004, 0.86471
Dipole moment mu (Debye): 3.6418
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1269.6064
Zero-point vibrational energy (Hartree): 0.125019
Internal energy at 0 K (Hartree): -434.075602
Internal energy at 298.15 K (Hartree): -434.06727
Enthalpy at 298.15 K (Hartree): -434.066325
Free energy at 298.15 K (Hartree): -434.109661
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -1583.625010521
Atomization energy at 298.15 K (kcal/mol): -1592.616586982
Atomization enthalpy at 298.15 K (kcal/mol): -1601.505879476
Atomization free energy at 298.15 K (kcal/mol): -1474.874563276