Molecule SMILES: C1C=CC23CC=CC2N13
Rotational constants A, B, C (GHz): 4.02352, 1.54146, 1.2931
Dipole moment mu (Debye): 1.2976
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 995.9867
Zero-point vibrational energy (Hartree): 0.150014
Internal energy at 0 K (Hartree): -364.800369
Internal energy at 298.15 K (Hartree): -364.793739
Enthalpy at 298.15 K (Hartree): -364.792794
Free energy at 298.15 K (Hartree): -364.830918
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1844.798021375
Atomization energy at 298.15 K (kcal/mol): -1856.6366061691
Atomization enthalpy at 298.15 K (kcal/mol): -1866.711890673
Atomization free energy at 298.15 K (kcal/mol): -1721.3462932781