Molecule SMILES: C1C(=O)COC(=N1)CO
Rotational constants A, B, C (GHz): 4.32283, 1.02457, 0.8443
Dipole moment mu (Debye): 1.5619
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1291.4789
Zero-point vibrational energy (Hartree): 0.123517
Internal energy at 0 K (Hartree): -475.043909
Internal energy at 298.15 K (Hartree): -475.035309
Enthalpy at 298.15 K (Hartree): -475.034365
Free energy at 298.15 K (Hartree): -475.078466
Heat capacity at 298.15 K (cal/mol K): 30.366
Atomization energy at 0 K (kcal/mol): -1587.93662486
Atomization energy at 298.15 K (kcal/mol): -1596.760028909
Atomization enthalpy at 298.15 K (kcal/mol): -1605.649948912
Atomization free energy at 298.15 K (kcal/mol): -1479.602843591