Molecule SMILES: N=C1OC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.00934, 1.77406, 1.55477
Dipole moment mu (Debye): 1.6121
Isotropic polarizability alpha (Bohr^3): 67.56
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 843.1752
Zero-point vibrational energy (Hartree): 0.116298
Internal energy at 0 K (Hartree): -416.759554
Internal energy at 298.15 K (Hartree): -416.753896
Enthalpy at 298.15 K (Hartree): -416.752952
Free energy at 298.15 K (Hartree): -416.789494
Heat capacity at 298.15 K (cal/mol K): 23.714
Atomization energy at 0 K (kcal/mol): -1534.248837347
Atomization energy at 298.15 K (kcal/mol): -1544.030447639
Atomization enthalpy at 298.15 K (kcal/mol): -1552.327371637
Atomization free energy at 298.15 K (kcal/mol): -1429.907268336