Molecule SMILES: N=C1NC2CC2N1C=O
Rotational constants A, B, C (GHz): 2.96474, 1.56449, 1.11441
Dipole moment mu (Debye): 6.3093
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1054.7306
Zero-point vibrational energy (Hartree): 0.125893
Internal energy at 0 K (Hartree): -434.080234
Internal energy at 298.15 K (Hartree): -434.072631
Enthalpy at 298.15 K (Hartree): -434.071687
Free energy at 298.15 K (Hartree): -434.1126
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1586.531632209
Atomization energy at 298.15 K (kcal/mol): -1595.980662731
Atomization enthalpy at 298.15 K (kcal/mol): -1604.870582734
Atomization free energy at 298.15 K (kcal/mol): -1476.718812227