Molecule SMILES: Cc1cnn2c1C=CC2
Rotational constants A, B, C (GHz): 3.27781, 1.6297, 1.10348
Dipole moment mu (Debye): 2.54
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 1074.2755
Zero-point vibrational energy (Hartree): 0.138685
Internal energy at 0 K (Hartree): -380.907153
Internal energy at 298.15 K (Hartree): -380.899654
Enthalpy at 298.15 K (Hartree): -380.89871
Free energy at 298.15 K (Hartree): -380.939969
Heat capacity at 298.15 K (cal/mol K): 28.191
Atomization energy at 0 K (kcal/mol): -1763.2017710871
Atomization energy at 298.15 K (kcal/mol): -1773.6058703071
Atomization enthalpy at 298.15 K (kcal/mol): -1783.088786315
Atomization free energy at 298.15 K (kcal/mol): -1647.5499798601