Molecule SMILES: CCC(O)C(CO)OC
Rotational constants A, B, C (GHz): 2.45264, 1.03668, 0.86618
Dipole moment mu (Debye): 2.228
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1475.2975
Zero-point vibrational energy (Hartree): 0.203938
Internal energy at 0 K (Hartree): -462.55217
Internal energy at 298.15 K (Hartree): -462.541274
Enthalpy at 298.15 K (Hartree): -462.54033
Free energy at 298.15 K (Hartree): -462.588173
Heat capacity at 298.15 K (cal/mol K): 39.611
Atomization energy at 0 K (kcal/mol): -2054.4512883111
Atomization energy at 298.15 K (kcal/mol): -2068.054428413
Atomization enthalpy at 298.15 K (kcal/mol): -2081.095320451
Atomization free energy at 298.15 K (kcal/mol): -1900.5346257731