Molecule SMILES: OCCC1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.97426, 0.74507, 0.65182
Dipole moment mu (Debye): 2.3421
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1693.3944
Zero-point vibrational energy (Hartree): 0.182074
Internal energy at 0 K (Hartree): -424.259763
Internal energy at 298.15 K (Hartree): -424.250262
Enthalpy at 298.15 K (Hartree): -424.249318
Free energy at 298.15 K (Hartree): -424.29488
Heat capacity at 298.15 K (cal/mol K): 34.869
Atomization energy at 0 K (kcal/mol): -2007.9817368251
Atomization energy at 298.15 K (kcal/mol): -2020.6837740031
Atomization enthalpy at 298.15 K (kcal/mol): -2032.538674031
Atomization free energy at 298.15 K (kcal/mol): -1867.136086757