Molecule SMILES: CC1OC1(C)CO
Rotational constants A, B, C (GHz): 5.11709, 1.77841, 1.58367
Dipole moment mu (Debye): 2.0298
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 838.6633
Zero-point vibrational energy (Hartree): 0.146244
Internal energy at 0 K (Hartree): -346.840727
Internal energy at 298.15 K (Hartree): -346.832489
Enthalpy at 298.15 K (Hartree): -346.831545
Free energy at 298.15 K (Hartree): -346.872904
Heat capacity at 298.15 K (cal/mol K): 29.687
Atomization energy at 0 K (kcal/mol): -1553.0715973111
Atomization energy at 298.15 K (kcal/mol): -1563.010712362
Atomization enthalpy at 298.15 K (kcal/mol): -1572.494883388
Atomization free energy at 298.15 K (kcal/mol): -1442.006269365