Molecule SMILES: OC1CCOC(=O)CC1
Rotational constants A, B, C (GHz): 2.63107, 1.29828, 1.05815
Dipole moment mu (Debye): 3.7255
Isotropic polarizability alpha (Bohr^3): 71.06
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1176.297
Zero-point vibrational energy (Hartree): 0.160545
Internal energy at 0 K (Hartree): -460.197978
Internal energy at 298.15 K (Hartree): -460.189434
Enthalpy at 298.15 K (Hartree): -460.18849
Free energy at 298.15 K (Hartree): -460.231435
Heat capacity at 298.15 K (cal/mol K): 32.253
Atomization energy at 0 K (kcal/mol): -1832.8778604111
Atomization energy at 298.15 K (kcal/mol): -1844.402690705
Atomization enthalpy at 298.15 K (kcal/mol): -1855.071598723
Atomization free energy at 298.15 K (kcal/mol): -1704.105483503