Molecule SMILES: CC(COC=N)C1CO1
Rotational constants A, B, C (GHz): 3.91629, 0.71457, 0.63427
Dipole moment mu (Debye): 2.5757
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1750.2785
Zero-point vibrational energy (Hartree): 0.16876
Internal energy at 0 K (Hartree): -440.25815
Internal energy at 298.15 K (Hartree): -440.247935
Enthalpy at 298.15 K (Hartree): -440.246991
Free energy at 298.15 K (Hartree): -440.295595
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1858.365393464
Atomization energy at 298.15 K (kcal/mol): -1869.730208963
Atomization enthalpy at 298.15 K (kcal/mol): -1880.992112986
Atomization free energy at 298.15 K (kcal/mol): -1725.357958315