Molecule SMILES: CC1CCC2(O)CC2O1
Rotational constants A, B, C (GHz): 3.21972, 1.24754, 1.0684
Dipole moment mu (Debye): 1.9735
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1208.5654
Zero-point vibrational energy (Hartree): 0.182265
Internal energy at 0 K (Hartree): -424.22115
Internal energy at 298.15 K (Hartree): -424.212391
Enthalpy at 298.15 K (Hartree): -424.211447
Free energy at 298.15 K (Hartree): -424.254005
Heat capacity at 298.15 K (cal/mol K): 34.748
Atomization energy at 0 K (kcal/mol): -1983.7517318081
Atomization energy at 298.15 K (kcal/mol): -1996.9193806641
Atomization enthalpy at 298.15 K (kcal/mol): -2008.7742806921
Atomization free energy at 298.15 K (kcal/mol): -1841.4866563821