Molecule SMILES: CCC(CO)OCCO
Rotational constants A, B, C (GHz): 1.89565, 1.03654, 0.7664
Dipole moment mu (Debye): 1.6119
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1584.158
Zero-point vibrational energy (Hartree): 0.203475
Internal energy at 0 K (Hartree): -462.550427
Internal energy at 298.15 K (Hartree): -462.539198
Enthalpy at 298.15 K (Hartree): -462.538253
Free energy at 298.15 K (Hartree): -462.588139
Heat capacity at 298.15 K (cal/mol K): 39.71
Atomization energy at 0 K (kcal/mol): -2053.3575401241
Atomization energy at 298.15 K (kcal/mol): -2066.751719729
Atomization enthalpy at 298.15 K (kcal/mol): -2079.7919842581
Atomization free energy at 298.15 K (kcal/mol): -1900.5132904671