Molecule SMILES: N=C1CC=CNC(=O)N1
Rotational constants A, B, C (GHz): 2.39609, 1.71518, 1.05831
Dipole moment mu (Debye): 2.3189
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1085.9126
Zero-point vibrational energy (Hartree): 0.127758
Internal energy at 0 K (Hartree): -434.125573
Internal energy at 298.15 K (Hartree): -434.117941
Enthalpy at 298.15 K (Hartree): -434.116997
Free energy at 298.15 K (Hartree): -434.157941
Heat capacity at 298.15 K (cal/mol K): 29.233
Atomization energy at 0 K (kcal/mol): -1614.98226276
Atomization energy at 298.15 K (kcal/mol): -1624.413095521
Atomization enthalpy at 298.15 K (kcal/mol): -1633.303015524
Atomization free energy at 298.15 K (kcal/mol): -1505.170697796