Molecule SMILES: C1C=CC2C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.29655, 2.07136, 1.63105
Dipole moment mu (Debye): 0.7916
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 859.3992
Zero-point vibrational energy (Hartree): 0.151151
Internal energy at 0 K (Hartree): -364.750735
Internal energy at 298.15 K (Hartree): -364.74473
Enthalpy at 298.15 K (Hartree): -364.743786
Free energy at 298.15 K (Hartree): -364.780678
Heat capacity at 298.15 K (cal/mol K): 26.237
Atomization energy at 0 K (kcal/mol): -1813.6522396691
Atomization energy at 298.15 K (kcal/mol): -1825.8830175881
Atomization enthalpy at 298.15 K (kcal/mol): -1835.958929601
Atomization free energy at 298.15 K (kcal/mol): -1689.8202411181