Molecule SMILES: CCC1OC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.40021, 1.18689, 1.01817
Dipole moment mu (Debye): 0.4914
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1343.9798
Zero-point vibrational energy (Hartree): 0.202788
Internal energy at 0 K (Hartree): -425.426073
Internal energy at 298.15 K (Hartree): -425.415389
Enthalpy at 298.15 K (Hartree): -425.414445
Free energy at 298.15 K (Hartree): -425.461587
Heat capacity at 298.15 K (cal/mol K): 39.641
Atomization energy at 0 K (kcal/mol): -2112.000138701
Atomization energy at 298.15 K (kcal/mol): -2125.73693822
Atomization enthalpy at 298.15 K (kcal/mol): -2138.777830258
Atomization free energy at 298.15 K (kcal/mol): -1958.032647934