Molecule SMILES: CCC1OCC(=O)C1O
Rotational constants A, B, C (GHz): 2.47853, 1.3405, 1.06159
Dipole moment mu (Debye): 0.9361
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1196.6087
Zero-point vibrational energy (Hartree): 0.157966
Internal energy at 0 K (Hartree): -460.182956
Internal energy at 298.15 K (Hartree): -460.173862
Enthalpy at 298.15 K (Hartree): -460.172918
Free energy at 298.15 K (Hartree): -460.216973
Heat capacity at 298.15 K (cal/mol K): 33.61
Atomization energy at 0 K (kcal/mol): -1823.4514202131
Atomization energy at 298.15 K (kcal/mol): -1834.6311205571
Atomization enthalpy at 298.15 K (kcal/mol): -1845.300028575
Atomization free energy at 298.15 K (kcal/mol): -1695.030448345