Molecule SMILES: OC12C3NC1C1C3OC21
Rotational constants A, B, C (GHz): 2.70821, 2.24162, 1.74874
Dipole moment mu (Debye): 2.2742
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 815.1184
Zero-point vibrational energy (Hartree): 0.126877
Internal energy at 0 K (Hartree): -437.800692
Internal energy at 298.15 K (Hartree): -437.794697
Enthalpy at 298.15 K (Hartree): -437.793753
Free energy at 298.15 K (Hartree): -437.830675
Heat capacity at 298.15 K (cal/mol K): 25.741
Atomization energy at 0 K (kcal/mol): -1571.9916211701
Atomization energy at 298.15 K (kcal/mol): -1582.4503136731
Atomization enthalpy at 298.15 K (kcal/mol): -1591.340233676
Atomization free energy at 298.15 K (kcal/mol): -1461.043637407