Molecule SMILES: CC(C)(O)CCC1CO1
Rotational constants A, B, C (GHz): 3.5737, 0.71014, 0.6987
Dipole moment mu (Debye): 1.1657
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1745.1697
Zero-point vibrational energy (Hartree): 0.202564
Internal energy at 0 K (Hartree): -425.412253
Internal energy at 298.15 K (Hartree): -425.40155
Enthalpy at 298.15 K (Hartree): -425.400606
Free energy at 298.15 K (Hartree): -425.448405
Heat capacity at 298.15 K (cal/mol K): 39.562
Atomization energy at 0 K (kcal/mol): -2103.3279643211
Atomization energy at 298.15 K (kcal/mol): -2117.052841169
Atomization enthalpy at 298.15 K (kcal/mol): -2130.093733207
Atomization free energy at 298.15 K (kcal/mol): -1949.760824296