Molecule SMILES: CCC1COC(C)(C)O1
Rotational constants A, B, C (GHz): 2.73041, 1.18501, 1.04582
Dipole moment mu (Debye): 0.769
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1313.5681
Zero-point vibrational energy (Hartree): 0.20387
Internal energy at 0 K (Hartree): -425.452029
Internal energy at 298.15 K (Hartree): -425.441949
Enthalpy at 298.15 K (Hartree): -425.441005
Free energy at 298.15 K (Hartree): -425.487177
Heat capacity at 298.15 K (cal/mol K): 37.767
Atomization energy at 0 K (kcal/mol): -2128.2877623051
Atomization energy at 298.15 K (kcal/mol): -2142.4035772601
Atomization enthalpy at 298.15 K (kcal/mol): -2155.4444692981
Atomization free energy at 298.15 K (kcal/mol): -1974.090603244