Molecule SMILES: COC(CO)CC1CC1
Rotational constants A, B, C (GHz): 2.84558, 0.87535, 0.74193
Dipole moment mu (Debye): 1.8438
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1610.9223
Zero-point vibrational energy (Hartree): 0.204288
Internal energy at 0 K (Hartree): -425.39739
Internal energy at 298.15 K (Hartree): -425.386781
Enthalpy at 298.15 K (Hartree): -425.385837
Free energy at 298.15 K (Hartree): -425.43398
Heat capacity at 298.15 K (cal/mol K): 38.195
Atomization energy at 0 K (kcal/mol): -2094.001298054
Atomization energy at 298.15 K (kcal/mol): -2107.785160748
Atomization enthalpy at 298.15 K (kcal/mol): -2120.826052786
Atomization free energy at 298.15 K (kcal/mol): -1940.7090069711