Molecule SMILES: C1N=C2NC=CC22OC12
Rotational constants A, B, C (GHz): 3.36218, 1.91381, 1.35858
Dipole moment mu (Debye): 2.8735
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 899.3086
Zero-point vibrational energy (Hartree): 0.115287
Internal energy at 0 K (Hartree): -416.796994
Internal energy at 298.15 K (Hartree): -416.790634
Enthalpy at 298.15 K (Hartree): -416.78969
Free energy at 298.15 K (Hartree): -416.827363
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1557.742774307
Atomization energy at 298.15 K (kcal/mol): -1567.083873281
Atomization enthalpy at 298.15 K (kcal/mol): -1575.380797279
Atomization free energy at 298.15 K (kcal/mol): -1453.670406657