Molecule SMILES: CC12C=CC3C=CC1N23
Rotational constants A, B, C (GHz): 3.14897, 1.92458, 1.50839
Dipole moment mu (Debye): 1.6003
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 918.8901
Zero-point vibrational energy (Hartree): 0.149541
Internal energy at 0 K (Hartree): -364.800399
Internal energy at 298.15 K (Hartree): -364.793516
Enthalpy at 298.15 K (Hartree): -364.792572
Free energy at 298.15 K (Hartree): -364.831135
Heat capacity at 298.15 K (cal/mol K): 28.709
Atomization energy at 0 K (kcal/mol): -1844.8168466451
Atomization energy at 298.15 K (kcal/mol): -1856.4966716621
Atomization enthalpy at 298.15 K (kcal/mol): -1866.572583675
Atomization free energy at 298.15 K (kcal/mol): -1721.4824627311