Molecule SMILES: CCC(C)OC1CC1O
Rotational constants A, B, C (GHz): 2.24266, 1.17069, 0.89751
Dipole moment mu (Debye): 1.6887
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1417.3386
Zero-point vibrational energy (Hartree): 0.202971
Internal energy at 0 K (Hartree): -425.403777
Internal energy at 298.15 K (Hartree): -425.393197
Enthalpy at 298.15 K (Hartree): -425.392253
Free energy at 298.15 K (Hartree): -425.439665
Heat capacity at 298.15 K (cal/mol K): 39.256
Atomization energy at 0 K (kcal/mol): -2098.0091980371
Atomization energy at 298.15 K (kcal/mol): -2111.811258492
Atomization enthalpy at 298.15 K (kcal/mol): -2124.85215053
Atomization free energy at 298.15 K (kcal/mol): -1944.276395636