Molecule SMILES: CCOC1CC(CO)C1
Rotational constants A, B, C (GHz): 5.31251, 0.61179, 0.59565
Dipole moment mu (Debye): 1.6788
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1954.4878
Zero-point vibrational energy (Hartree): 0.204307
Internal energy at 0 K (Hartree): -425.408107
Internal energy at 298.15 K (Hartree): -425.39769
Enthalpy at 298.15 K (Hartree): -425.396746
Free energy at 298.15 K (Hartree): -425.444538
Heat capacity at 298.15 K (cal/mol K): 37.612
Atomization energy at 0 K (kcal/mol): -2100.726312007
Atomization energy at 298.15 K (kcal/mol): -2114.6306564291
Atomization enthalpy at 298.15 K (kcal/mol): -2127.671548467
Atomization free energy at 298.15 K (kcal/mol): -1947.3342469931