Molecule SMILES: N=C1CN2N=CC=C2O1
Rotational constants A, B, C (GHz): 5.04389, 1.38583, 1.09464
Dipole moment mu (Debye): 1.179
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1019.3582
Zero-point vibrational energy (Hartree): 0.104315
Internal energy at 0 K (Hartree): -432.88937
Internal energy at 298.15 K (Hartree): -432.882883
Enthalpy at 298.15 K (Hartree): -432.881939
Free energy at 298.15 K (Hartree): -432.920492
Heat capacity at 298.15 K (cal/mol K): 24.93
Atomization energy at 0 K (kcal/mol): -1467.105374347
Atomization energy at 298.15 K (kcal/mol): -1475.477599425
Atomization enthalpy at 298.15 K (kcal/mol): -1483.181527418
Atomization free energy at 298.15 K (kcal/mol): -1369.882894941