Molecule SMILES: c1c[nH]c2c1C=CCN2
Rotational constants A, B, C (GHz): 3.64201, 1.5996, 1.14075
Dipole moment mu (Debye): 1.7344
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.174
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1034.3804
Zero-point vibrational energy (Hartree): 0.140439
Internal energy at 0 K (Hartree): -380.911218
Internal energy at 298.15 K (Hartree): -380.904314
Enthalpy at 298.15 K (Hartree): -380.903369
Free energy at 298.15 K (Hartree): -380.942194
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1765.7525951721
Atomization energy at 298.15 K (kcal/mol): -1776.5300622471
Atomization enthalpy at 298.15 K (kcal/mol): -1786.012350746
Atomization free energy at 298.15 K (kcal/mol): -1648.946187385