Molecule SMILES: OC1C2CC1C(O)CC2
Rotational constants A, B, C (GHz): 2.38722, 1.61268, 1.28395
Dipole moment mu (Debye): 2.1983
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1077.372
Zero-point vibrational energy (Hartree): 0.184592
Internal energy at 0 K (Hartree): -424.217341
Internal energy at 298.15 K (Hartree): -424.209148
Enthalpy at 298.15 K (Hartree): -424.208204
Free energy at 298.15 K (Hartree): -424.249505
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1981.361550027
Atomization energy at 298.15 K (kcal/mol): -1994.8843689771
Atomization enthalpy at 298.15 K (kcal/mol): -2006.739269005
Atomization free energy at 298.15 K (kcal/mol): -1838.6628658821