Molecule SMILES: CC(O)C(C)C1CO1
Rotational constants A, B, C (GHz): 3.18433, 1.4533, 1.0761
Dipole moment mu (Debye): 1.7235
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1130.1376
Zero-point vibrational energy (Hartree): 0.174555
Internal energy at 0 K (Hartree): -386.119611
Internal energy at 298.15 K (Hartree): -386.110153
Enthalpy at 298.15 K (Hartree): -386.109209
Free energy at 298.15 K (Hartree): -386.153841
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1823.8831464051
Atomization energy at 298.15 K (kcal/mol): -1835.722986217
Atomization enthalpy at 298.15 K (kcal/mol): -1846.985517749
Atomization free energy at 298.15 K (kcal/mol): -1691.608014259