Molecule SMILES: COCCOC1CC1C
Rotational constants A, B, C (GHz): 2.93039, 0.79598, 0.69951
Dipole moment mu (Debye): 1.1461
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1738.7372
Zero-point vibrational energy (Hartree): 0.203047
Internal energy at 0 K (Hartree): -425.390892
Internal energy at 298.15 K (Hartree): -425.380098
Enthalpy at 298.15 K (Hartree): -425.379153
Free energy at 298.15 K (Hartree): -425.428536
Heat capacity at 298.15 K (cal/mol K): 37.993
Atomization energy at 0 K (kcal/mol): -2089.9237445721
Atomization energy at 298.15 K (kcal/mol): -2103.591518101
Atomization enthalpy at 298.15 K (kcal/mol): -2116.63178263
Atomization free energy at 298.15 K (kcal/mol): -1937.2928479751