Molecule SMILES: N=C1NC=NC=C1C=O
Rotational constants A, B, C (GHz): 2.72937, 1.57212, 0.99754
Dipole moment mu (Debye): 5.8609
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.1541
Electronic spatial extent r2 (Bohr^2): 1090.0467
Zero-point vibrational energy (Hartree): 0.103373
Internal energy at 0 K (Hartree): -432.916973
Internal energy at 298.15 K (Hartree): -432.909634
Enthalpy at 298.15 K (Hartree): -432.90869
Free energy at 298.15 K (Hartree): -432.949096
Heat capacity at 298.15 K (cal/mol K): 27.116
Atomization energy at 0 K (kcal/mol): -1484.426505274
Atomization energy at 298.15 K (kcal/mol): -1492.264092684
Atomization enthalpy at 298.15 K (kcal/mol): -1499.968020677
Atomization free energy at 298.15 K (kcal/mol): -1387.832162377