Molecule SMILES: OC12C3OC4C(NC14)C23
Rotational constants A, B, C (GHz): 2.74552, 2.22068, 1.70075
Dipole moment mu (Debye): 1.2598
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 821.6662
Zero-point vibrational energy (Hartree): 0.127413
Internal energy at 0 K (Hartree): -437.832461
Internal energy at 298.15 K (Hartree): -437.826485
Enthalpy at 298.15 K (Hartree): -437.825541
Free energy at 298.15 K (Hartree): -437.862443
Heat capacity at 298.15 K (cal/mol K): 25.727
Atomization energy at 0 K (kcal/mol): -1591.9269545911
Atomization energy at 298.15 K (kcal/mol): -1602.397569765
Atomization enthalpy at 298.15 K (kcal/mol): -1611.287489768
Atomization free energy at 298.15 K (kcal/mol): -1480.978343319