Molecule SMILES: OCC1COC(C=O)=N1
Rotational constants A, B, C (GHz): 3.76863, 0.97142, 0.81277
Dipole moment mu (Debye): 1.8057
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1350.7676
Zero-point vibrational energy (Hartree): 0.124163
Internal energy at 0 K (Hartree): -475.034538
Internal energy at 298.15 K (Hartree): -475.026034
Enthalpy at 298.15 K (Hartree): -475.02509
Free energy at 298.15 K (Hartree): -475.068681
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1582.0562380211
Atomization energy at 298.15 K (kcal/mol): -1590.939882934
Atomization enthalpy at 298.15 K (kcal/mol): -1599.829802937
Atomization free energy at 298.15 K (kcal/mol): -1473.462668026