Molecule SMILES: CC1OCCOC1C=O
Rotational constants A, B, C (GHz): 1.96975, 1.82447, 1.20813
Dipole moment mu (Debye): 2.4715
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1095.0587
Zero-point vibrational energy (Hartree): 0.158733
Internal energy at 0 K (Hartree): -460.164813
Internal energy at 298.15 K (Hartree): -460.156239
Enthalpy at 298.15 K (Hartree): -460.155294
Free energy at 298.15 K (Hartree): -460.197979
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1812.0665244261
Atomization energy at 298.15 K (kcal/mol): -1823.57252945
Atomization enthalpy at 298.15 K (kcal/mol): -1834.240809959
Atomization free energy at 298.15 K (kcal/mol): -1683.111542399