Molecule SMILES: CC1C=CC2=CNN=C12
Rotational constants A, B, C (GHz): 3.17166, 1.64744, 1.15048
Dipole moment mu (Debye): 1.6194
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1045.7003
Zero-point vibrational energy (Hartree): 0.139365
Internal energy at 0 K (Hartree): -380.900814
Internal energy at 298.15 K (Hartree): -380.893628
Enthalpy at 298.15 K (Hartree): -380.892684
Free energy at 298.15 K (Hartree): -380.932214
Heat capacity at 298.15 K (cal/mol K): 28.559
Atomization energy at 0 K (kcal/mol): -1759.2239915361
Atomization energy at 298.15 K (kcal/mol): -1769.8245010731
Atomization enthalpy at 298.15 K (kcal/mol): -1779.307417081
Atomization free energy at 298.15 K (kcal/mol): -1642.6836475651