Molecule SMILES: CC(C)OC1CC1O
Rotational constants A, B, C (GHz): 3.63815, 1.33166, 1.14837
Dipole moment mu (Debye): 2.1273
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1125.9069
Zero-point vibrational energy (Hartree): 0.174484
Internal energy at 0 K (Hartree): -386.115721
Internal energy at 298.15 K (Hartree): -386.10648
Enthalpy at 298.15 K (Hartree): -386.105535
Free energy at 298.15 K (Hartree): -386.149796
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1821.4421363951
Atomization energy at 298.15 K (kcal/mol): -1833.41814566
Atomization enthalpy at 298.15 K (kcal/mol): -1844.680049683
Atomization free energy at 298.15 K (kcal/mol): -1689.069740354