Molecule SMILES: C1=CC2C=CC3C1N23
Rotational constants A, B, C (GHz): 3.65456, 3.0273, 2.28937
Dipole moment mu (Debye): 1.6991
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 651.4233
Zero-point vibrational energy (Hartree): 0.122236
Internal energy at 0 K (Hartree): -325.504751
Internal energy at 298.15 K (Hartree): -325.499516
Enthalpy at 298.15 K (Hartree): -325.498572
Free energy at 298.15 K (Hartree): -325.533627
Heat capacity at 298.15 K (cal/mol K): 22.403
Atomization energy at 0 K (kcal/mol): -1563.485736675
Atomization energy at 298.15 K (kcal/mol): -1573.5334107831
Atomization enthalpy at 298.15 K (kcal/mol): -1581.83096229
Atomization free energy at 298.15 K (kcal/mol): -1461.4822661981