Molecule SMILES: OC1CC11COCC1O
Rotational constants A, B, C (GHz): 2.57467, 1.3828, 1.18895
Dipole moment mu (Debye): 2.2822
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1115.7246
Zero-point vibrational energy (Hartree): 0.159225
Internal energy at 0 K (Hartree): -460.13788
Internal energy at 298.15 K (Hartree): -460.129247
Enthalpy at 298.15 K (Hartree): -460.128303
Free energy at 298.15 K (Hartree): -460.171259
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1795.1658245291
Atomization energy at 298.15 K (kcal/mol): -1806.6348065221
Atomization enthalpy at 298.15 K (kcal/mol): -1817.3037145401
Atomization free energy at 298.15 K (kcal/mol): -1666.344501919