Molecule SMILES: CC(=O)OCCOC=N
Rotational constants A, B, C (GHz): 2.70764, 0.90173, 0.72747
Dipole moment mu (Debye): 3.6193
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1544.2015
Zero-point vibrational energy (Hartree): 0.144897
Internal energy at 0 K (Hartree): -476.253347
Internal energy at 298.15 K (Hartree): -476.243057
Enthalpy at 298.15 K (Hartree): -476.242112
Free energy at 298.15 K (Hartree): -476.291414
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1719.0182348881
Atomization energy at 298.15 K (kcal/mol): -1728.558254215
Atomization enthalpy at 298.15 K (kcal/mol): -1738.633538719
Atomization free energy at 298.15 K (kcal/mol): -1599.516048437