Molecule SMILES: CC(=N)OCCOC=O
Rotational constants A, B, C (GHz): 2.70708, 0.89763, 0.72281
Dipole moment mu (Debye): 3.8705
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1544.9302
Zero-point vibrational energy (Hartree): 0.145127
Internal energy at 0 K (Hartree): -476.249127
Internal energy at 298.15 K (Hartree): -476.23913
Enthalpy at 298.15 K (Hartree): -476.238186
Free energy at 298.15 K (Hartree): -476.285824
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1716.370146908
Atomization energy at 298.15 K (kcal/mol): -1726.0940263721
Atomization enthalpy at 298.15 K (kcal/mol): -1736.169938385
Atomization free energy at 298.15 K (kcal/mol): -1596.008273127