Molecule SMILES: N=C1NC=CC(=O)N1
Rotational constants A, B, C (GHz): 3.83894, 2.01862, 1.32297
Dipole moment mu (Debye): 5.398
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 847.7324
Zero-point vibrational energy (Hartree): 0.098908
Internal energy at 0 K (Hartree): -394.851816
Internal energy at 298.15 K (Hartree): -394.845354
Enthalpy at 298.15 K (Hartree): -394.84441
Free energy at 298.15 K (Hartree): -394.882445
Heat capacity at 298.15 K (cal/mol K): 24.772
Atomization energy at 0 K (kcal/mol): -1347.387952309
Atomization energy at 298.15 K (kcal/mol): -1354.886684859
Atomization enthalpy at 298.15 K (kcal/mol): -1361.998244356
Atomization free energy at 298.15 K (kcal/mol): -1258.983229371