Molecule SMILES: CCOCCN=COC
Rotational constants A, B, C (GHz): 6.75151, 0.44329, 0.43896
Dipole moment mu (Debye): 2.5898
Isotropic polarizability alpha (Bohr^3): 85.73
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 2558.0924
Zero-point vibrational energy (Hartree): 0.190925
Internal energy at 0 K (Hartree): -441.467664
Internal energy at 298.15 K (Hartree): -441.456152
Enthalpy at 298.15 K (Hartree): -441.455208
Free energy at 298.15 K (Hartree): -441.507083
Heat capacity at 298.15 K (cal/mol K): 38.176
Atomization energy at 0 K (kcal/mol): -1989.4946941761
Atomization energy at 298.15 K (kcal/mol): -2001.82273599
Atomization enthalpy at 298.15 K (kcal/mol): -2014.2706320231
Atomization free energy at 298.15 K (kcal/mol): -1844.355000021