Molecule SMILES: C1C=CC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.27727, 2.03302, 1.61913
Dipole moment mu (Debye): 1.5248
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 865.8516
Zero-point vibrational energy (Hartree): 0.151537
Internal energy at 0 K (Hartree): -364.759603
Internal energy at 298.15 K (Hartree): -364.753597
Enthalpy at 298.15 K (Hartree): -364.752653
Free energy at 298.15 K (Hartree): -364.78959
Heat capacity at 298.15 K (cal/mol K): 26.031
Atomization energy at 0 K (kcal/mol): -1819.2169894811
Atomization energy at 298.15 K (kcal/mol): -1831.4471398911
Atomization enthalpy at 298.15 K (kcal/mol): -1841.523051904
Atomization free energy at 298.15 K (kcal/mol): -1695.412601326