Molecule SMILES: C1C2C3C4C=CC3N1C24
Rotational constants A, B, C (GHz): 3.74173, 2.03342, 1.7635
Dipole moment mu (Debye): 1.4355
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 822.9932
Zero-point vibrational energy (Hartree): 0.152245
Internal energy at 0 K (Hartree): -364.756808
Internal energy at 298.15 K (Hartree): -364.751308
Enthalpy at 298.15 K (Hartree): -364.750364
Free energy at 298.15 K (Hartree): -364.786196
Heat capacity at 298.15 K (cal/mol K): 24.983
Atomization energy at 0 K (kcal/mol): -1817.463101826
Atomization energy at 298.15 K (kcal/mol): -1830.0107717901
Atomization enthalpy at 298.15 K (kcal/mol): -1840.086683803
Atomization free energy at 298.15 K (kcal/mol): -1693.2828357801