Molecule SMILES: CC1(COC(O1)(C)C)C
Rotational constants A, B, C (GHz): 2.61857, 1.33183, 1.23706
Dipole moment mu (Debye): 0.8538
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1198.5859
Zero-point vibrational energy (Hartree): 0.202861
Internal energy at 0 K (Hartree): -425.457299
Internal energy at 298.15 K (Hartree): -425.447195
Enthalpy at 298.15 K (Hartree): -425.446251
Free energy at 298.15 K (Hartree): -425.491463
Heat capacity at 298.15 K (cal/mol K): 39.007
Atomization energy at 0 K (kcal/mol): -2131.594734735
Atomization energy at 298.15 K (kcal/mol): -2145.6954894741
Atomization enthalpy at 298.15 K (kcal/mol): -2158.7363815121
Atomization free energy at 298.15 K (kcal/mol): -1976.780106818