Molecule SMILES: CC1=CC2NC1C21CN1
Rotational constants A, B, C (GHz): 2.92293, 1.50594, 1.30179
Dipole moment mu (Debye): 1.3756
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1062.5005
Zero-point vibrational energy (Hartree): 0.1608
Internal energy at 0 K (Hartree): -381.991403
Internal energy at 298.15 K (Hartree): -381.98371
Enthalpy at 298.15 K (Hartree): -381.982765
Free energy at 298.15 K (Hartree): -382.023263
Heat capacity at 298.15 K (cal/mol K): 30.869
Atomization energy at 0 K (kcal/mol): -1815.726784423
Atomization energy at 298.15 K (kcal/mol): -1827.786252385
Atomization enthalpy at 298.15 K (kcal/mol): -1838.454532894
Atomization free energy at 298.15 K (kcal/mol): -1686.10413282