Molecule SMILES: C1CC2(CCOC2)O1
Rotational constants A, B, C (GHz): 4.48139, 1.60864, 1.51021
Dipole moment mu (Debye): 2.348
Isotropic polarizability alpha (Bohr^3): 66.97
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 903.1259
Zero-point vibrational energy (Hartree): 0.155049
Internal energy at 0 K (Hartree): -384.925807
Internal energy at 298.15 K (Hartree): -384.918486
Enthalpy at 298.15 K (Hartree): -384.917542
Free energy at 298.15 K (Hartree): -384.958245
Heat capacity at 298.15 K (cal/mol K): 27.086
Atomization energy at 0 K (kcal/mol): -1702.6120120831
Atomization energy at 298.15 K (kcal/mol): -1714.01573314
Atomization enthalpy at 298.15 K (kcal/mol): -1724.092272662
Atomization free energy at 298.15 K (kcal/mol): -1582.583345581