Molecule SMILES: C1C2=CC3C=C1C1C2N31
Rotational constants A, B, C (GHz): 2.87357, 2.61663, 2.40535
Dipole moment mu (Debye): 1.8077
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.1232
HOMO-LUMO gap (Hartree): 0.0835
Electronic spatial extent r2 (Bohr^2): 710.7268
Zero-point vibrational energy (Hartree): 0.126384
Internal energy at 0 K (Hartree): -363.406423
Internal energy at 298.15 K (Hartree): -363.400808
Enthalpy at 298.15 K (Hartree): -363.399864
Free energy at 298.15 K (Hartree): -363.435779
Heat capacity at 298.15 K (cal/mol K): 24.836
Atomization energy at 0 K (kcal/mol): -1597.9359807751
Atomization energy at 298.15 K (kcal/mol): -1608.6343817161
Atomization enthalpy at 298.15 K (kcal/mol): -1617.524301719
Atomization free energy at 298.15 K (kcal/mol): -1487.1065962131