Molecule SMILES: CC(C)(C1COC1)O
Rotational constants A, B, C (GHz): 3.44001, 1.51977, 1.37097
Dipole moment mu (Debye): 3.3568
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1006.8246
Zero-point vibrational energy (Hartree): 0.175196
Internal energy at 0 K (Hartree): -386.121973
Internal energy at 298.15 K (Hartree): -386.112947
Enthalpy at 298.15 K (Hartree): -386.112002
Free energy at 298.15 K (Hartree): -386.155163
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1825.3653226631
Atomization energy at 298.15 K (kcal/mol): -1837.476246363
Atomization enthalpy at 298.15 K (kcal/mol): -1848.738150386
Atomization free energy at 298.15 K (kcal/mol): -1692.437581157