Molecule SMILES: C1C=CNC(=O)N1
Rotational constants A, B, C (GHz): 5.28819, 2.72803, 1.82353
Dipole moment mu (Debye): 3.2433
Isotropic polarizability alpha (Bohr^3): 55.98
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 654.0449
Zero-point vibrational energy (Hartree): 0.104681
Internal energy at 0 K (Hartree): -340.689515
Internal energy at 298.15 K (Hartree): -340.683243
Enthalpy at 298.15 K (Hartree): -340.682299
Free energy at 298.15 K (Hartree): -340.72015
Heat capacity at 298.15 K (cal/mol K): 22.658
Atomization energy at 0 K (kcal/mol): -1297.994836392
Atomization energy at 298.15 K (kcal/mol): -1305.612795652
Atomization enthalpy at 298.15 K (kcal/mol): -1312.724982658
Atomization free energy at 298.15 K (kcal/mol): -1212.343622946