Molecule SMILES: CC1CC2(O)CC(C2)O1
Rotational constants A, B, C (GHz): 2.84272, 1.45362, 1.17251
Dipole moment mu (Debye): 1.2397
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1126.3902
Zero-point vibrational energy (Hartree): 0.183106
Internal energy at 0 K (Hartree): -424.222145
Internal energy at 298.15 K (Hartree): -424.213867
Enthalpy at 298.15 K (Hartree): -424.212923
Free energy at 298.15 K (Hartree): -424.254352
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -1984.3761032631
Atomization energy at 298.15 K (kcal/mol): -1997.845583948
Atomization enthalpy at 298.15 K (kcal/mol): -2009.700483976
Atomization free energy at 298.15 K (kcal/mol): -1841.704402005