Molecule SMILES: OC1COC2C1NC2=O
Rotational constants A, B, C (GHz): 3.6031, 1.35528, 1.16209
Dipole moment mu (Debye): 4.204
Isotropic polarizability alpha (Bohr^3): 64.43
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1037.3987
Zero-point vibrational energy (Hartree): 0.125221
Internal energy at 0 K (Hartree): -475.034114
Internal energy at 298.15 K (Hartree): -475.026391
Enthalpy at 298.15 K (Hartree): -475.025447
Free energy at 298.15 K (Hartree): -475.06654
Heat capacity at 298.15 K (cal/mol K): 29.112
Atomization energy at 0 K (kcal/mol): -1581.7901742051
Atomization energy at 298.15 K (kcal/mol): -1591.163903647
Atomization enthalpy at 298.15 K (kcal/mol): -1600.05382365
Atomization free energy at 298.15 K (kcal/mol): -1472.119171257