Molecule SMILES: O=C1C2C3CC4C3C2N14
Rotational constants A, B, C (GHz): 3.17516, 2.03261, 1.88937
Dipole moment mu (Debye): 4.094
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 797.3412
Zero-point vibrational energy (Hartree): 0.127094
Internal energy at 0 K (Hartree): -400.684433
Internal energy at 298.15 K (Hartree): -400.678663
Enthalpy at 298.15 K (Hartree): -400.677719
Free energy at 298.15 K (Hartree): -400.714366
Heat capacity at 298.15 K (cal/mol K): 24.468
Atomization energy at 0 K (kcal/mol): -1635.7139051021
Atomization energy at 298.15 K (kcal/mol): -1646.3144146391
Atomization enthalpy at 298.15 K (kcal/mol): -1655.204334642
Atomization free energy at 298.15 K (kcal/mol): -1524.990569561