Molecule SMILES: CCC(O)COC=NC
Rotational constants A, B, C (GHz): 3.02049, 0.66476, 0.60835
Dipole moment mu (Debye): 1.7566
Isotropic polarizability alpha (Bohr^3): 83.86
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1947.9635
Zero-point vibrational energy (Hartree): 0.191056
Internal energy at 0 K (Hartree): -441.480089
Internal energy at 298.15 K (Hartree): -441.468886
Enthalpy at 298.15 K (Hartree): -441.467942
Free energy at 298.15 K (Hartree): -441.51771
Heat capacity at 298.15 K (cal/mol K): 39.128
Atomization energy at 0 K (kcal/mol): -1997.2914935011
Atomization energy at 298.15 K (kcal/mol): -2009.813435596
Atomization enthalpy at 298.15 K (kcal/mol): -2022.261331629
Atomization free energy at 298.15 K (kcal/mol): -1851.023538164