Molecule SMILES: CC1=CC2C3C4C3N2C14
Rotational constants A, B, C (GHz): 3.88147, 1.65725, 1.46294
Dipole moment mu (Debye): 1.8395
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 942.3076
Zero-point vibrational energy (Hartree): 0.149847
Internal energy at 0 K (Hartree): -364.747588
Internal energy at 298.15 K (Hartree): -364.741013
Enthalpy at 298.15 K (Hartree): -364.740068
Free energy at 298.15 K (Hartree): -364.778235
Heat capacity at 298.15 K (cal/mol K): 27.476
Atomization energy at 0 K (kcal/mol): -1811.6774688461
Atomization energy at 298.15 K (kcal/mol): -1823.5505666351
Atomization enthalpy at 298.15 K (kcal/mol): -1833.625851139
Atomization free energy at 298.15 K (kcal/mol): -1688.2872366311