Molecule SMILES: CCC(O)CC1COC1
Rotational constants A, B, C (GHz): 4.66478, 0.7098, 0.64768
Dipole moment mu (Debye): 2.5731
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1782.1414
Zero-point vibrational energy (Hartree): 0.204428
Internal energy at 0 K (Hartree): -425.40704
Internal energy at 298.15 K (Hartree): -425.396675
Enthalpy at 298.15 K (Hartree): -425.395731
Free energy at 298.15 K (Hartree): -425.443275
Heat capacity at 298.15 K (cal/mol K): 37.329
Atomization energy at 0 K (kcal/mol): -2100.0567599041
Atomization energy at 298.15 K (kcal/mol): -2113.9937347941
Atomization enthalpy at 298.15 K (kcal/mol): -2127.034626832
Atomization free energy at 298.15 K (kcal/mol): -1946.5417031261