Molecule SMILES: CC1OC(C)C1C
Rotational constants A, B, C (GHz): 3.65379, 2.36165, 1.77357
Dipole moment mu (Debye): 1.6289
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 807.0515
Zero-point vibrational energy (Hartree): 0.170548
Internal energy at 0 K (Hartree): -310.915918
Internal energy at 298.15 K (Hartree): -310.907806
Enthalpy at 298.15 K (Hartree): -310.906862
Free energy at 298.15 K (Hartree): -310.948151
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -1736.587859379
Atomization energy at 298.15 K (kcal/mol): -1748.383773561
Atomization enthalpy at 298.15 K (kcal/mol): -1759.053936597
Atomization free energy at 298.15 K (kcal/mol): -1612.442733837