Molecule SMILES: CC(=N)OC1COC1=O
Rotational constants A, B, C (GHz): 3.32403, 1.12195, 0.90047
Dipole moment mu (Debye): 4.2961
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1267.1979
Zero-point vibrational energy (Hartree): 0.122987
Internal energy at 0 K (Hartree): -475.045093
Internal energy at 298.15 K (Hartree): -475.036344
Enthalpy at 298.15 K (Hartree): -475.0354
Free energy at 298.15 K (Hartree): -475.079592
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1588.6795955161
Atomization energy at 298.15 K (kcal/mol): -1597.409500724
Atomization enthalpy at 298.15 K (kcal/mol): -1606.299420727
Atomization free energy at 298.15 K (kcal/mol): -1480.309418725