Molecule SMILES: CCOC(=O)COC=N
Rotational constants A, B, C (GHz): 6.26577, 0.65413, 0.60933
Dipole moment mu (Debye): 4.8481
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1815.7974
Zero-point vibrational energy (Hartree): 0.145089
Internal energy at 0 K (Hartree): -476.249427
Internal energy at 298.15 K (Hartree): -476.239244
Enthalpy at 298.15 K (Hartree): -476.2383
Free energy at 298.15 K (Hartree): -476.28657
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1716.5583996081
Atomization energy at 298.15 K (kcal/mol): -1726.165562398
Atomization enthalpy at 298.15 K (kcal/mol): -1736.241474411
Atomization free energy at 298.15 K (kcal/mol): -1596.476394841