Molecule SMILES: CC1CC2=CNC=C2N1
Rotational constants A, B, C (GHz): 3.69873, 1.33067, 1.12619
Dipole moment mu (Debye): 1.4391
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.1694
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1124.6089
Zero-point vibrational energy (Hartree): 0.162719
Internal energy at 0 K (Hartree): -382.104099
Internal energy at 298.15 K (Hartree): -382.0963
Enthalpy at 298.15 K (Hartree): -382.095355
Free energy at 298.15 K (Hartree): -382.136088
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -1886.4445386871
Atomization energy at 298.15 K (kcal/mol): -1898.437490695
Atomization enthalpy at 298.15 K (kcal/mol): -1909.105771204
Atomization free energy at 298.15 K (kcal/mol): -1756.902835745