Molecule SMILES: OC1C2NC2COC1=O
Rotational constants A, B, C (GHz): 2.50955, 1.8495, 1.2596
Dipole moment mu (Debye): 5.0263
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 979.2232
Zero-point vibrational energy (Hartree): 0.125794
Internal energy at 0 K (Hartree): -475.029234
Internal energy at 298.15 K (Hartree): -475.021804
Enthalpy at 298.15 K (Hartree): -475.02086
Free energy at 298.15 K (Hartree): -475.061166
Heat capacity at 298.15 K (cal/mol K): 28.648
Atomization energy at 0 K (kcal/mol): -1578.727930285
Atomization energy at 298.15 K (kcal/mol): -1588.285519864
Atomization enthalpy at 298.15 K (kcal/mol): -1597.1754398671
Atomization free energy at 298.15 K (kcal/mol): -1468.746937891