Molecule SMILES: CCOC1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.87504, 0.87341, 0.77422
Dipole moment mu (Debye): 2.1011
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1507.8174
Zero-point vibrational energy (Hartree): 0.156314
Internal energy at 0 K (Hartree): -460.153391
Internal energy at 298.15 K (Hartree): -460.143459
Enthalpy at 298.15 K (Hartree): -460.142515
Free energy at 298.15 K (Hartree): -460.18903
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -1804.8991166281
Atomization energy at 298.15 K (kcal/mol): -1815.55296443
Atomization enthalpy at 298.15 K (kcal/mol): -1826.221872448
Atomization free energy at 298.15 K (kcal/mol): -1677.4959643581