Molecule SMILES: OC12COC1C1NC1C2
Rotational constants A, B, C (GHz): 2.70876, 1.83185, 1.42344
Dipole moment mu (Debye): 2.8683
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 948.4765
Zero-point vibrational energy (Hartree): 0.149171
Internal energy at 0 K (Hartree): -439.039782
Internal energy at 298.15 K (Hartree): -439.032453
Enthalpy at 298.15 K (Hartree): -439.031509
Free energy at 298.15 K (Hartree): -439.071225
Heat capacity at 298.15 K (cal/mol K): 29.597
Atomization energy at 0 K (kcal/mol): -1721.6801280661
Atomization energy at 298.15 K (kcal/mol): -1733.078829051
Atomization enthalpy at 298.15 K (kcal/mol): -1743.154741064
Atomization free energy at 298.15 K (kcal/mol): -1598.2773456711