Molecule SMILES: CCC(O)CCOC
Rotational constants A, B, C (GHz): 6.40451, 0.71928, 0.67712
Dipole moment mu (Debye): 0.4214
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1728.4387
Zero-point vibrational energy (Hartree): 0.197619
Internal energy at 0 K (Hartree): -387.334657
Internal energy at 298.15 K (Hartree): -387.324083
Enthalpy at 298.15 K (Hartree): -387.323139
Free energy at 298.15 K (Hartree): -387.37071
Heat capacity at 298.15 K (cal/mol K): 36.794
Atomization energy at 0 K (kcal/mol): -1958.4838269051
Atomization energy at 298.15 K (kcal/mol): -1971.400472161
Atomization enthalpy at 298.15 K (kcal/mol): -1983.8489957031
Atomization free energy at 298.15 K (kcal/mol): -1813.981681894