Molecule SMILES: O=C1C2C3CN4C3C2C14
Rotational constants A, B, C (GHz): 3.27594, 1.89262, 1.81821
Dipole moment mu (Debye): 3.042
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 818.0883
Zero-point vibrational energy (Hartree): 0.126727
Internal energy at 0 K (Hartree): -400.668822
Internal energy at 298.15 K (Hartree): -400.662938
Enthalpy at 298.15 K (Hartree): -400.661994
Free energy at 298.15 K (Hartree): -400.69895
Heat capacity at 298.15 K (cal/mol K): 24.722
Atomization energy at 0 K (kcal/mol): -1625.917862103
Atomization energy at 298.15 K (kcal/mol): -1636.4468356141
Atomization enthalpy at 298.15 K (kcal/mol): -1645.336755617
Atomization free energy at 298.15 K (kcal/mol): -1515.316890817