Molecule SMILES: OC12C3C1N1C=NC2C31
Rotational constants A, B, C (GHz): 3.18973, 2.07143, 1.73427
Dipole moment mu (Debye): 1.0626
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 800.5622
Zero-point vibrational energy (Hartree): 0.114725
Internal energy at 0 K (Hartree): -416.724638
Internal energy at 298.15 K (Hartree): -416.718631
Enthalpy at 298.15 K (Hartree): -416.717687
Free energy at 298.15 K (Hartree): -416.754603
Heat capacity at 298.15 K (cal/mol K): 25.336
Atomization energy at 0 K (kcal/mol): -1512.3387331031
Atomization energy at 298.15 K (kcal/mol): -1521.9013427541
Atomization enthalpy at 298.15 K (kcal/mol): -1530.198266752
Atomization free energy at 298.15 K (kcal/mol): -1408.012851817