Molecule SMILES: C1C2C=CC11C=CCN21
Rotational constants A, B, C (GHz): 3.62781, 1.79093, 1.53889
Dipole moment mu (Debye): 1.1804
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2021
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 901.9172
Zero-point vibrational energy (Hartree): 0.149969
Internal energy at 0 K (Hartree): -364.745409
Internal energy at 298.15 K (Hartree): -364.739159
Enthalpy at 298.15 K (Hartree): -364.738215
Free energy at 298.15 K (Hartree): -364.775431
Heat capacity at 298.15 K (cal/mol K): 27.571
Atomization energy at 0 K (kcal/mol): -1810.3101267351
Atomization energy at 298.15 K (kcal/mol): -1822.3871649491
Atomization enthalpy at 298.15 K (kcal/mol): -1832.463076962
Atomization free energy at 298.15 K (kcal/mol): -1686.5277013951