Molecule SMILES: CC1OC(C)C1O
Rotational constants A, B, C (GHz): 3.70002, 2.44779, 1.85398
Dipole moment mu (Debye): 0.2336
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 755.893
Zero-point vibrational energy (Hartree): 0.146997
Internal energy at 0 K (Hartree): -346.841836
Internal energy at 298.15 K (Hartree): -346.833931
Enthalpy at 298.15 K (Hartree): -346.832986
Free energy at 298.15 K (Hartree): -346.87414
Heat capacity at 298.15 K (cal/mol K): 28.584
Atomization energy at 0 K (kcal/mol): -1553.767504792
Atomization energy at 298.15 K (kcal/mol): -1563.91558034
Atomization enthalpy at 298.15 K (kcal/mol): -1573.399123857
Atomization free energy at 298.15 K (kcal/mol): -1442.781870489