Molecule SMILES: CC1OC1(C)C(C)(C)O
Rotational constants A, B, C (GHz): 2.47071, 1.23426, 1.14327
Dipole moment mu (Debye): 1.897
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 1263.4026
Zero-point vibrational energy (Hartree): 0.201615
Internal energy at 0 K (Hartree): -425.428011
Internal energy at 298.15 K (Hartree): -425.417159
Enthalpy at 298.15 K (Hartree): -425.416215
Free energy at 298.15 K (Hartree): -425.462959
Heat capacity at 298.15 K (cal/mol K): 41.192
Atomization energy at 0 K (kcal/mol): -2113.2162511431
Atomization energy at 298.15 K (kcal/mol): -2126.8476291501
Atomization enthalpy at 298.15 K (kcal/mol): -2139.888521188
Atomization free energy at 298.15 K (kcal/mol): -1958.893590282