Molecule SMILES: C1CC1(CCO)O
Rotational constants A, B, C (GHz): 5.3212, 1.46681, 1.34413
Dipole moment mu (Debye): 1.9397
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 931.4726
Zero-point vibrational energy (Hartree): 0.146208
Internal energy at 0 K (Hartree): -346.828689
Internal energy at 298.15 K (Hartree): -346.820226
Enthalpy at 298.15 K (Hartree): -346.819282
Free energy at 298.15 K (Hartree): -346.861748
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1545.517643969
Atomization energy at 298.15 K (kcal/mol): -1555.3155694951
Atomization enthalpy at 298.15 K (kcal/mol): -1564.799740521
Atomization free energy at 298.15 K (kcal/mol): -1435.005778961