Molecule SMILES: OC1C2C1C1=NC=CN21
Rotational constants A, B, C (GHz): 4.7993, 1.27455, 1.16891
Dipole moment mu (Debye): 2.5444
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1029.7115
Zero-point vibrational energy (Hartree): 0.114509
Internal energy at 0 K (Hartree): -416.763381
Internal energy at 298.15 K (Hartree): -416.756638
Enthalpy at 298.15 K (Hartree): -416.755694
Free energy at 298.15 K (Hartree): -416.79445
Heat capacity at 298.15 K (cal/mol K): 26.605
Atomization energy at 0 K (kcal/mol): -1536.65031429
Atomization energy at 298.15 K (kcal/mol): -1545.7510773171
Atomization enthalpy at 298.15 K (kcal/mol): -1554.048001315
Atomization free energy at 298.15 K (kcal/mol): -1433.0172029401