Molecule SMILES: N=C1C=CN=CNC1=O
Rotational constants A, B, C (GHz): 2.69063, 1.73585, 1.07259
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1035.7608
Zero-point vibrational energy (Hartree): 0.103891
Internal energy at 0 K (Hartree): -432.903127
Internal energy at 298.15 K (Hartree): -432.895877
Enthalpy at 298.15 K (Hartree): -432.894933
Free energy at 298.15 K (Hartree): -432.935951
Heat capacity at 298.15 K (cal/mol K): 26.763
Atomization energy at 0 K (kcal/mol): -1475.73801566
Atomization energy at 298.15 K (kcal/mol): -1483.631451371
Atomization enthalpy at 298.15 K (kcal/mol): -1491.335379364
Atomization free energy at 298.15 K (kcal/mol): -1379.583556572