Molecule SMILES: CCC(C)C1(O)COC1
Rotational constants A, B, C (GHz): 2.58656, 1.05943, 0.9859
Dipole moment mu (Debye): 0.7719
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1377.0556
Zero-point vibrational energy (Hartree): 0.203385
Internal energy at 0 K (Hartree): -425.409597
Internal energy at 298.15 K (Hartree): -425.399078
Enthalpy at 298.15 K (Hartree): -425.398134
Free energy at 298.15 K (Hartree): -425.445311
Heat capacity at 298.15 K (cal/mol K): 38.651
Atomization energy at 0 K (kcal/mol): -2101.6613004171
Atomization energy at 298.15 K (kcal/mol): -2115.501638921
Atomization enthalpy at 298.15 K (kcal/mol): -2128.5425309591
Atomization free energy at 298.15 K (kcal/mol): -1947.8193114501