Molecule SMILES: CCOCC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.87144, 0.6312, 0.60315
Dipole moment mu (Debye): 3.3762
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1924.1502
Zero-point vibrational energy (Hartree): 0.179926
Internal energy at 0 K (Hartree): -424.224541
Internal energy at 298.15 K (Hartree): -424.214271
Enthalpy at 298.15 K (Hartree): -424.213327
Free energy at 298.15 K (Hartree): -424.261217
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -1985.879614827
Atomization energy at 298.15 K (kcal/mol): -1998.0990975841
Atomization enthalpy at 298.15 K (kcal/mol): -2009.953997612
Atomization free energy at 298.15 K (kcal/mol): -1846.0122512901