Molecule SMILES: CCOC1(C)CC1O
Rotational constants A, B, C (GHz): 2.88396, 1.47023, 1.16994
Dipole moment mu (Debye): 2.537
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1123.633
Zero-point vibrational energy (Hartree): 0.174204
Internal energy at 0 K (Hartree): -386.119433
Internal energy at 298.15 K (Hartree): -386.109961
Enthalpy at 298.15 K (Hartree): -386.109017
Free energy at 298.15 K (Hartree): -386.153575
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -1823.7714498031
Atomization energy at 298.15 K (kcal/mol): -1835.602504489
Atomization enthalpy at 298.15 K (kcal/mol): -1846.865036021
Atomization free energy at 298.15 K (kcal/mol): -1691.441096865