Molecule SMILES: N=C1OC2C3CC2C1N3
Rotational constants A, B, C (GHz): 3.85812, 1.64113, 1.51618
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 902.2625
Zero-point vibrational energy (Hartree): 0.140862
Internal energy at 0 K (Hartree): -417.997351
Internal energy at 298.15 K (Hartree): -417.991327
Enthalpy at 298.15 K (Hartree): -417.990382
Free energy at 298.15 K (Hartree): -418.027551
Heat capacity at 298.15 K (cal/mol K): 25.675
Atomization energy at 0 K (kcal/mol): -1683.125975106
Atomization energy at 298.15 K (kcal/mol): -1694.455022592
Atomization enthalpy at 298.15 K (kcal/mol): -1703.937311091
Atomization free energy at 298.15 K (kcal/mol): -1565.576596663