Molecule SMILES: CC(O)C1COCC1C
Rotational constants A, B, C (GHz): 2.54057, 1.24874, 0.96284
Dipole moment mu (Debye): 2.1114
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1312.919
Zero-point vibrational energy (Hartree): 0.205461
Internal energy at 0 K (Hartree): -425.433382
Internal energy at 298.15 K (Hartree): -425.423451
Enthalpy at 298.15 K (Hartree): -425.422507
Free energy at 298.15 K (Hartree): -425.46811
Heat capacity at 298.15 K (cal/mol K): 37.216
Atomization energy at 0 K (kcal/mol): -2116.5866019821
Atomization energy at 298.15 K (kcal/mol): -2130.795915778
Atomization enthalpy at 298.15 K (kcal/mol): -2143.836807816
Atomization free energy at 298.15 K (kcal/mol): -1962.1258891411