Molecule SMILES: N=C(C#N)N1CCC1=O
Rotational constants A, B, C (GHz): 3.05851, 1.32439, 0.93519
Dipole moment mu (Debye): 4.6317
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1156.3422
Zero-point vibrational energy (Hartree): 0.101382
Internal energy at 0 K (Hartree): -432.897855
Internal energy at 298.15 K (Hartree): -432.889691
Enthalpy at 298.15 K (Hartree): -432.888746
Free energy at 298.15 K (Hartree): -432.931419
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1472.429788212
Atomization energy at 298.15 K (kcal/mol): -1479.749680697
Atomization enthalpy at 298.15 K (kcal/mol): -1487.452981181
Atomization free energy at 298.15 K (kcal/mol): -1376.739685784