Molecule SMILES: CC(C)CC1OCC1O
Rotational constants A, B, C (GHz): 2.89127, 0.96164, 0.78459
Dipole moment mu (Debye): 2.4744
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1541.0167
Zero-point vibrational energy (Hartree): 0.203606
Internal energy at 0 K (Hartree): -425.410243
Internal energy at 298.15 K (Hartree): -425.399643
Enthalpy at 298.15 K (Hartree): -425.398699
Free energy at 298.15 K (Hartree): -425.446999
Heat capacity at 298.15 K (cal/mol K): 38.247
Atomization energy at 0 K (kcal/mol): -2102.0666712311
Atomization energy at 298.15 K (kcal/mol): -2115.8561815061
Atomization enthalpy at 298.15 K (kcal/mol): -2128.8970735441
Atomization free energy at 298.15 K (kcal/mol): -1948.8785466421