Molecule SMILES: C1OC1C1=CN=CN1
Rotational constants A, B, C (GHz): 6.32267, 1.40868, 1.24316
Dipole moment mu (Debye): 4.4703
Isotropic polarizability alpha (Bohr^3): 64.33
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 934.8601
Zero-point vibrational energy (Hartree): 0.109371
Internal energy at 0 K (Hartree): -378.729081
Internal energy at 298.15 K (Hartree): -378.722486
Enthalpy at 298.15 K (Hartree): -378.721542
Free energy at 298.15 K (Hartree): -378.760537
Heat capacity at 298.15 K (cal/mol K): 24.099
Atomization energy at 0 K (kcal/mol): -1418.9748065381
Atomization energy at 298.15 K (kcal/mol): -1427.2792606441
Atomization enthalpy at 298.15 K (kcal/mol): -1434.983816146
Atomization free energy at 298.15 K (kcal/mol): -1324.7116595761