Molecule SMILES: CC(C)(C)C1(COC1)O
Rotational constants A, B, C (GHz): 2.27136, 1.41228, 1.27936
Dipole moment mu (Debye): 0.7151
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1165.3913
Zero-point vibrational energy (Hartree): 0.202843
Internal energy at 0 K (Hartree): -425.409112
Internal energy at 298.15 K (Hartree): -425.398816
Enthalpy at 298.15 K (Hartree): -425.397872
Free energy at 298.15 K (Hartree): -425.443501
Heat capacity at 298.15 K (cal/mol K): 39.543
Atomization energy at 0 K (kcal/mol): -2101.3569585521
Atomization energy at 298.15 K (kcal/mol): -2115.3372315631
Atomization enthalpy at 298.15 K (kcal/mol): -2128.3781236011
Atomization free energy at 298.15 K (kcal/mol): -1946.6835201601