Molecule SMILES: CC1CC2(O)CC2CO1
Rotational constants A, B, C (GHz): 2.70682, 1.39801, 1.07999
Dipole moment mu (Debye): 1.0706
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1186.7227
Zero-point vibrational energy (Hartree): 0.182878
Internal energy at 0 K (Hartree): -424.222392
Internal energy at 298.15 K (Hartree): -424.213761
Enthalpy at 298.15 K (Hartree): -424.212817
Free energy at 298.15 K (Hartree): -424.255209
Heat capacity at 298.15 K (cal/mol K): 34.328
Atomization energy at 0 K (kcal/mol): -1984.5310979861
Atomization energy at 298.15 K (kcal/mol): -1997.779067994
Atomization enthalpy at 298.15 K (kcal/mol): -2009.633968022
Atomization free energy at 298.15 K (kcal/mol): -1842.242177218