Molecule SMILES: OC1CCC(O)C2CC12
Rotational constants A, B, C (GHz): 2.6263, 1.44203, 1.14292
Dipole moment mu (Debye): 2.6437
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1137.7014
Zero-point vibrational energy (Hartree): 0.184186
Internal energy at 0 K (Hartree): -424.22096
Internal energy at 298.15 K (Hartree): -424.212479
Enthalpy at 298.15 K (Hartree): -424.211535
Free energy at 298.15 K (Hartree): -424.253661
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1983.632505098
Atomization energy at 298.15 K (kcal/mol): -1996.9746014561
Atomization enthalpy at 298.15 K (kcal/mol): -2008.829501484
Atomization free energy at 298.15 K (kcal/mol): -1841.270793286