Molecule SMILES: C1=CC2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.473, 2.82583, 2.42895
Dipole moment mu (Debye): 1.7855
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 626.1968
Zero-point vibrational energy (Hartree): 0.122222
Internal energy at 0 K (Hartree): -325.45063
Internal energy at 298.15 K (Hartree): -325.445724
Enthalpy at 298.15 K (Hartree): -325.44478
Free energy at 298.15 K (Hartree): -325.47918
Heat capacity at 298.15 K (cal/mol K): 21.532
Atomization energy at 0 K (kcal/mol): -1529.524322086
Atomization energy at 298.15 K (kcal/mol): -1539.7784466551
Atomization enthalpy at 298.15 K (kcal/mol): -1548.075998162
Atomization free energy at 298.15 K (kcal/mol): -1427.316283675