Molecule SMILES: CC1=CNC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.27248, 0.97797, 0.8453
Dipole moment mu (Debye): 1.1469
Isotropic polarizability alpha (Bohr^3): 84.83
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1394.5789
Zero-point vibrational energy (Hartree): 0.161138
Internal energy at 0 K (Hartree): -382.084727
Internal energy at 298.15 K (Hartree): -382.076037
Enthalpy at 298.15 K (Hartree): -382.075093
Free energy at 298.15 K (Hartree): -382.118953
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1874.288434339
Atomization energy at 298.15 K (kcal/mol): -1885.722275828
Atomization enthalpy at 298.15 K (kcal/mol): -1896.391183846
Atomization free energy at 298.15 K (kcal/mol): -1746.15046903