Molecule SMILES: N=COC12C3C4C3C1C24
Rotational constants A, B, C (GHz): 5.20705, 1.09177, 1.07249
Dipole moment mu (Debye): 3.2919
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1140.9275
Zero-point vibrational energy (Hartree): 0.123399
Internal energy at 0 K (Hartree): -400.621512
Internal energy at 298.15 K (Hartree): -400.614246
Enthalpy at 298.15 K (Hartree): -400.613302
Free energy at 298.15 K (Hartree): -400.653837
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1596.230411313
Atomization energy at 298.15 K (kcal/mol): -1605.892167386
Atomization enthalpy at 298.15 K (kcal/mol): -1614.782087389
Atomization free energy at 298.15 K (kcal/mol): -1487.0080773