Molecule SMILES: C1CC2C1N1C=CN=C21
Rotational constants A, B, C (GHz): 3.89852, 1.58803, 1.36191
Dipole moment mu (Debye): 3.6314
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 958.9586
Zero-point vibrational energy (Hartree): 0.139822
Internal energy at 0 K (Hartree): -380.858121
Internal energy at 298.15 K (Hartree): -380.851593
Enthalpy at 298.15 K (Hartree): -380.850649
Free energy at 298.15 K (Hartree): -380.889214
Heat capacity at 298.15 K (cal/mol K): 26.036
Atomization energy at 0 K (kcal/mol): -1732.433749799
Atomization energy at 298.15 K (kcal/mol): -1743.447160258
Atomization enthalpy at 298.15 K (kcal/mol): -1752.930076266
Atomization free energy at 298.15 K (kcal/mol): -1615.700760565