Molecule SMILES: C1C=CC23NC2C=CC13
Rotational constants A, B, C (GHz): 3.00658, 1.88856, 1.35432
Dipole moment mu (Debye): 1.6776
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 955.5293
Zero-point vibrational energy (Hartree): 0.151137
Internal energy at 0 K (Hartree): -364.806168
Internal energy at 298.15 K (Hartree): -364.799578
Enthalpy at 298.15 K (Hartree): -364.798634
Free energy at 298.15 K (Hartree): -364.836819
Heat capacity at 298.15 K (cal/mol K): 27.731
Atomization energy at 0 K (kcal/mol): -1848.436946066
Atomization energy at 298.15 K (kcal/mol): -1860.30063122
Atomization enthalpy at 298.15 K (kcal/mol): -1870.376543233
Atomization free energy at 298.15 K (kcal/mol): -1725.049223887