Molecule SMILES: COC=NC1C2CC1N2
Rotational constants A, B, C (GHz): 5.14334, 0.80141, 0.77459
Dipole moment mu (Debye): 3.1871
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1521.9443
Zero-point vibrational energy (Hartree): 0.159305
Internal energy at 0 K (Hartree): -419.118694
Internal energy at 298.15 K (Hartree): -419.109971
Enthalpy at 298.15 K (Hartree): -419.109026
Free energy at 298.15 K (Hartree): -419.153487
Heat capacity at 298.15 K (cal/mol K): 31.4
Atomization energy at 0 K (kcal/mol): -1758.927179779
Atomization energy at 298.15 K (kcal/mol): -1770.339685962
Atomization enthalpy at 298.15 K (kcal/mol): -1781.007966471
Atomization free energy at 298.15 K (kcal/mol): -1630.888988401