Molecule SMILES: OC12C3NC11COC2C31
Rotational constants A, B, C (GHz): 2.71219, 2.08795, 1.78253
Dipole moment mu (Debye): 2.332
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 828.7314
Zero-point vibrational energy (Hartree): 0.125804
Internal energy at 0 K (Hartree): -437.756282
Internal energy at 298.15 K (Hartree): -437.749866
Enthalpy at 298.15 K (Hartree): -437.748922
Free energy at 298.15 K (Hartree): -437.786638
Heat capacity at 298.15 K (cal/mol K): 26.815
Atomization energy at 0 K (kcal/mol): -1544.12394648
Atomization energy at 298.15 K (kcal/mol): -1554.318457694
Atomization enthalpy at 298.15 K (kcal/mol): -1563.208377697
Atomization free energy at 298.15 K (kcal/mol): -1433.410023574