Molecule SMILES: CC(CCO)CC1CO1
Rotational constants A, B, C (GHz): 4.986, 0.59718, 0.55654
Dipole moment mu (Debye): 1.1376
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1991.5845
Zero-point vibrational energy (Hartree): 0.203612
Internal energy at 0 K (Hartree): -425.40097
Internal energy at 298.15 K (Hartree): -425.390167
Enthalpy at 298.15 K (Hartree): -425.389223
Free energy at 298.15 K (Hartree): -425.4379
Heat capacity at 298.15 K (cal/mol K): 38.434
Atomization energy at 0 K (kcal/mol): -2096.247780274
Atomization energy at 298.15 K (kcal/mol): -2109.9099062221
Atomization enthalpy at 298.15 K (kcal/mol): -2122.9507982601
Atomization free energy at 298.15 K (kcal/mol): -1943.168842251