Molecule SMILES: OCC(=O)C1COC=N1
Rotational constants A, B, C (GHz): 3.88686, 1.03476, 0.88051
Dipole moment mu (Debye): 2.6705
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1269.8026
Zero-point vibrational energy (Hartree): 0.124039
Internal energy at 0 K (Hartree): -475.043227
Internal energy at 298.15 K (Hartree): -475.034776
Enthalpy at 298.15 K (Hartree): -475.033832
Free energy at 298.15 K (Hartree): -475.077767
Heat capacity at 298.15 K (cal/mol K): 29.689
Atomization energy at 0 K (kcal/mol): -1587.5086637221
Atomization energy at 298.15 K (kcal/mol): -1596.4255666121
Atomization enthalpy at 298.15 K (kcal/mol): -1605.3154866151
Atomization free energy at 298.15 K (kcal/mol): -1479.1642148