Molecule SMILES: CCC1OC(=O)CC1O
Rotational constants A, B, C (GHz): 2.01191, 1.52011, 0.96191
Dipole moment mu (Debye): 4.0443
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1244.5174
Zero-point vibrational energy (Hartree): 0.158775
Internal energy at 0 K (Hartree): -460.213774
Internal energy at 298.15 K (Hartree): -460.204679
Enthalpy at 298.15 K (Hartree): -460.203735
Free energy at 298.15 K (Hartree): -460.247873
Heat capacity at 298.15 K (cal/mol K): 33.554
Atomization energy at 0 K (kcal/mol): -1842.7899925751
Atomization energy at 298.15 K (kcal/mol): -1853.96906541
Atomization enthalpy at 298.15 K (kcal/mol): -1864.637973428
Atomization free energy at 298.15 K (kcal/mol): -1714.4204764451