Molecule SMILES: C1C2C=CC3=CC=C1N23
Rotational constants A, B, C (GHz): 2.95551, 2.45117, 1.50551
Dipole moment mu (Debye): 1.858
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.1476
Electronic spatial extent r2 (Bohr^2): 847.0821
Zero-point vibrational energy (Hartree): 0.127921
Internal energy at 0 K (Hartree): -363.565948
Internal energy at 298.15 K (Hartree): -363.559998
Enthalpy at 298.15 K (Hartree): -363.559054
Free energy at 298.15 K (Hartree): -363.595879
Heat capacity at 298.15 K (cal/mol K): 25.121
Atomization energy at 0 K (kcal/mol): -1698.0393540001
Atomization energy at 298.15 K (kcal/mol): -1708.5275394261
Atomization enthalpy at 298.15 K (kcal/mol): -1717.417459429
Atomization free energy at 298.15 K (kcal/mol): -1587.5707871131