Molecule SMILES: COC1CCOC(=O)O1
Rotational constants A, B, C (GHz): 2.6337, 1.42097, 1.0029
Dipole moment mu (Debye): 5.0301
Isotropic polarizability alpha (Bohr^3): 65.62
HOMO energy (Hartree): -0.2771
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1171.0762
Zero-point vibrational energy (Hartree): 0.136015
Internal energy at 0 K (Hartree): -496.140872
Internal energy at 298.15 K (Hartree): -496.132419
Enthalpy at 298.15 K (Hartree): -496.131474
Free energy at 298.15 K (Hartree): -496.175112
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1660.7100986081
Atomization energy at 298.15 K (kcal/mol): -1670.5142992241
Atomization enthalpy at 298.15 K (kcal/mol): -1679.9965877231
Atomization free energy at 298.15 K (kcal/mol): -1545.5439993471