Molecule SMILES: C1C2C3C4COC4C3N12
Rotational constants A, B, C (GHz): 3.18258, 1.76964, 1.65451
Dipole moment mu (Debye): 2.5954
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 889.9865
Zero-point vibrational energy (Hartree): 0.150107
Internal energy at 0 K (Hartree): -401.826762
Internal energy at 298.15 K (Hartree): -401.820373
Enthalpy at 298.15 K (Hartree): -401.819429
Free energy at 298.15 K (Hartree): -401.857215
Heat capacity at 298.15 K (cal/mol K): 26.904
Atomization energy at 0 K (kcal/mol): -1724.684013649
Atomization energy at 298.15 K (kcal/mol): -1736.6732006031
Atomization enthalpy at 298.15 K (kcal/mol): -1746.749112616
Atomization free energy at 298.15 K (kcal/mol): -1600.9160210161