Molecule SMILES: CCOC(CO)C1CC1
Rotational constants A, B, C (GHz): 1.86767, 1.24761, 0.90746
Dipole moment mu (Debye): 2.171
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1430.6407
Zero-point vibrational energy (Hartree): 0.204106
Internal energy at 0 K (Hartree): -425.402504
Internal energy at 298.15 K (Hartree): -425.391951
Enthalpy at 298.15 K (Hartree): -425.391007
Free energy at 298.15 K (Hartree): -425.438991
Heat capacity at 298.15 K (cal/mol K): 38.159
Atomization energy at 0 K (kcal/mol): -2097.2103790801
Atomization energy at 298.15 K (kcal/mol): -2111.0293822781
Atomization enthalpy at 298.15 K (kcal/mol): -2124.070274316
Atomization free energy at 298.15 K (kcal/mol): -1943.8534545701