Molecule SMILES: CC1(C)COC11CC1O
Rotational constants A, B, C (GHz): 2.20742, 1.51145, 1.29004
Dipole moment mu (Debye): 1.5529
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1126.3839
Zero-point vibrational energy (Hartree): 0.179818
Internal energy at 0 K (Hartree): -424.189899
Internal energy at 298.15 K (Hartree): -424.180228
Enthalpy at 298.15 K (Hartree): -424.179283
Free energy at 298.15 K (Hartree): -424.224194
Heat capacity at 298.15 K (cal/mol K): 36.818
Atomization energy at 0 K (kcal/mol): -1964.1414480491
Atomization energy at 298.15 K (kcal/mol): -1976.736808697
Atomization enthalpy at 298.15 K (kcal/mol): -1988.591081216
Atomization free energy at 298.15 K (kcal/mol): -1822.779985583