Molecule SMILES: N=C1CN2C=NC=C2O1
Rotational constants A, B, C (GHz): 5.1427, 1.35511, 1.0798
Dipole moment mu (Debye): 2.0244
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1027.3361
Zero-point vibrational energy (Hartree): 0.104438
Internal energy at 0 K (Hartree): -432.903178
Internal energy at 298.15 K (Hartree): -432.896695
Enthalpy at 298.15 K (Hartree): -432.895751
Free energy at 298.15 K (Hartree): -432.934281
Heat capacity at 298.15 K (cal/mol K): 24.946
Atomization energy at 0 K (kcal/mol): -1475.770018619
Atomization energy at 298.15 K (kcal/mol): -1484.144753733
Atomization enthalpy at 298.15 K (kcal/mol): -1491.848681726
Atomization free energy at 298.15 K (kcal/mol): -1378.535616542