Molecule SMILES: CC12NC=NC3C1OC23
Rotational constants A, B, C (GHz): 2.85771, 2.1006, 1.40484
Dipole moment mu (Debye): 3.7117
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 909.7676
Zero-point vibrational energy (Hartree): 0.137229
Internal energy at 0 K (Hartree): -417.955167
Internal energy at 298.15 K (Hartree): -417.94791
Enthalpy at 298.15 K (Hartree): -417.946966
Free energy at 298.15 K (Hartree): -417.986509
Heat capacity at 298.15 K (cal/mol K): 28.916
Atomization energy at 0 K (kcal/mol): -1656.65513545
Atomization energy at 298.15 K (kcal/mol): -1667.210464339
Atomization enthalpy at 298.15 K (kcal/mol): -1676.693380347
Atomization free energy at 298.15 K (kcal/mol): -1539.822372285