Molecule SMILES: CC1(O)COCC11CO1
Rotational constants A, B, C (GHz): 2.13218, 1.86297, 1.37158
Dipole moment mu (Debye): 1.8358
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1017.2264
Zero-point vibrational energy (Hartree): 0.158314
Internal energy at 0 K (Hartree): -460.144577
Internal energy at 298.15 K (Hartree): -460.136054
Enthalpy at 298.15 K (Hartree): -460.13511
Free energy at 298.15 K (Hartree): -460.177341
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1799.3682523021
Atomization energy at 298.15 K (kcal/mol): -1810.906260285
Atomization enthalpy at 298.15 K (kcal/mol): -1821.575168303
Atomization free energy at 298.15 K (kcal/mol): -1670.161011657