Molecule SMILES: C1C=CC2C3C=CC1N23
Rotational constants A, B, C (GHz): 2.76297, 2.12063, 1.68654
Dipole moment mu (Debye): 1.4037
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 872.4109
Zero-point vibrational energy (Hartree): 0.15143
Internal energy at 0 K (Hartree): -364.8043
Internal energy at 298.15 K (Hartree): -364.797976
Enthalpy at 298.15 K (Hartree): -364.797032
Free energy at 298.15 K (Hartree): -364.834551
Heat capacity at 298.15 K (cal/mol K): 26.989
Atomization energy at 0 K (kcal/mol): -1847.2647592541
Atomization energy at 298.15 K (kcal/mol): -1859.2953618021
Atomization enthalpy at 298.15 K (kcal/mol): -1869.371273815
Atomization free energy at 298.15 K (kcal/mol): -1723.626033475