Molecule SMILES: C1C2C3C=CC=CC1N23
Rotational constants A, B, C (GHz): 2.77593, 2.02122, 1.46051
Dipole moment mu (Debye): 1.495
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 927.9661
Zero-point vibrational energy (Hartree): 0.15138
Internal energy at 0 K (Hartree): -364.776797
Internal energy at 298.15 K (Hartree): -364.770264
Enthalpy at 298.15 K (Hartree): -364.769319
Free energy at 298.15 K (Hartree): -364.807313
Heat capacity at 298.15 K (cal/mol K): 27.499
Atomization energy at 0 K (kcal/mol): -1830.006379227
Atomization energy at 298.15 K (kcal/mol): -1841.9058323941
Atomization enthalpy at 298.15 K (kcal/mol): -1851.981116898
Atomization free energy at 298.15 K (kcal/mol): -1706.5339433331