Molecule SMILES: CC(=O)OCC1CCC1
Rotational constants A, B, C (GHz): 4.59728, 0.71728, 0.65559
Dipole moment mu (Debye): 2.06
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1754.4808
Zero-point vibrational energy (Hartree): 0.18121
Internal energy at 0 K (Hartree): -424.258668
Internal energy at 298.15 K (Hartree): -424.248686
Enthalpy at 298.15 K (Hartree): -424.247742
Free energy at 298.15 K (Hartree): -424.295851
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -2007.2946144701
Atomization energy at 298.15 K (kcal/mol): -2019.694819819
Atomization enthalpy at 298.15 K (kcal/mol): -2031.549719847
Atomization free energy at 298.15 K (kcal/mol): -1867.745397996