Molecule SMILES: C1=CC23C=CC4C2C1N34
Rotational constants A, B, C (GHz): 4.11359, 2.045, 1.62109
Dipole moment mu (Debye): 1.5831
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 815.7195
Zero-point vibrational energy (Hartree): 0.12676
Internal energy at 0 K (Hartree): -363.513792
Internal energy at 298.15 K (Hartree): -363.508218
Enthalpy at 298.15 K (Hartree): -363.507274
Free energy at 298.15 K (Hartree): -363.543172
Heat capacity at 298.15 K (cal/mol K): 24.999
Atomization energy at 0 K (kcal/mol): -1665.3109945961
Atomization energy at 298.15 K (kcal/mol): -1676.0351234061
Atomization enthalpy at 298.15 K (kcal/mol): -1684.925043409
Atomization free energy at 298.15 K (kcal/mol): -1554.4966702501