Molecule SMILES: COC1CCCC(=O)O1
Rotational constants A, B, C (GHz): 2.20121, 1.5884, 1.13268
Dipole moment mu (Debye): 3.6516
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1141.1416
Zero-point vibrational energy (Hartree): 0.159795
Internal energy at 0 K (Hartree): -460.207263
Internal energy at 298.15 K (Hartree): -460.198442
Enthalpy at 298.15 K (Hartree): -460.197497
Free energy at 298.15 K (Hartree): -460.241727
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1838.7042814761
Atomization energy at 298.15 K (kcal/mol): -1850.0552917771
Atomization enthalpy at 298.15 K (kcal/mol): -1860.723572286
Atomization free energy at 298.15 K (kcal/mol): -1710.5638061311