Molecule SMILES: CCN=C1OCOC1C
Rotational constants A, B, C (GHz): 3.20547, 1.00949, 0.84918
Dipole moment mu (Debye): 1.2257
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1437.4098
Zero-point vibrational energy (Hartree): 0.170212
Internal energy at 0 K (Hartree): -440.303228
Internal energy at 298.15 K (Hartree): -440.293604
Enthalpy at 298.15 K (Hartree): -440.29266
Free energy at 298.15 K (Hartree): -440.338993
Heat capacity at 298.15 K (cal/mol K): 33.978
Atomization energy at 0 K (kcal/mol): -1886.652244166
Atomization energy at 298.15 K (kcal/mol): -1898.387917484
Atomization enthalpy at 298.15 K (kcal/mol): -1909.649821507
Atomization free energy at 298.15 K (kcal/mol): -1752.590593897