Molecule SMILES: CC1(O)CCC(=O)OC1
Rotational constants A, B, C (GHz): 3.26995, 1.22327, 1.09757
Dipole moment mu (Debye): 4.9331
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1163.0768
Zero-point vibrational energy (Hartree): 0.158623
Internal energy at 0 K (Hartree): -460.211432
Internal energy at 298.15 K (Hartree): -460.202526
Enthalpy at 298.15 K (Hartree): -460.201582
Free energy at 298.15 K (Hartree): -460.244894
Heat capacity at 298.15 K (cal/mol K): 33.783
Atomization energy at 0 K (kcal/mol): -1841.3203664971
Atomization energy at 298.15 K (kcal/mol): -1852.6180385331
Atomization enthalpy at 298.15 K (kcal/mol): -1863.286946551
Atomization free energy at 298.15 K (kcal/mol): -1712.551127134