Molecule SMILES: C1C2C3C=CC4C1N2C34
Rotational constants A, B, C (GHz): 2.97687, 2.18975, 2.06382
Dipole moment mu (Debye): 1.7597
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 796.9364
Zero-point vibrational energy (Hartree): 0.152265
Internal energy at 0 K (Hartree): -364.757132
Internal energy at 298.15 K (Hartree): -364.751572
Enthalpy at 298.15 K (Hartree): -364.750628
Free energy at 298.15 K (Hartree): -364.786594
Heat capacity at 298.15 K (cal/mol K): 24.962
Atomization energy at 0 K (kcal/mol): -1817.6664147421
Atomization energy at 298.15 K (kcal/mol): -1830.1764341661
Atomization enthalpy at 298.15 K (kcal/mol): -1840.252346179
Atomization free energy at 298.15 K (kcal/mol): -1693.5325843621