Molecule SMILES: CC(C)C1(O)COC1C
Rotational constants A, B, C (GHz): 2.11312, 1.3767, 1.2253
Dipole moment mu (Debye): 0.7073
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1216.4225
Zero-point vibrational energy (Hartree): 0.20318
Internal energy at 0 K (Hartree): -425.412232
Internal energy at 298.15 K (Hartree): -425.401864
Enthalpy at 298.15 K (Hartree): -425.40092
Free energy at 298.15 K (Hartree): -425.446815
Heat capacity at 298.15 K (cal/mol K): 39.308
Atomization energy at 0 K (kcal/mol): -2103.3147866321
Atomization energy at 298.15 K (kcal/mol): -2117.249878995
Atomization enthalpy at 298.15 K (kcal/mol): -2130.290771033
Atomization free energy at 298.15 K (kcal/mol): -1948.763084986