Molecule SMILES: CC1CC2C(O)CC2O1
Rotational constants A, B, C (GHz): 2.40762, 1.5144, 1.31984
Dipole moment mu (Debye): 0.6855
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1090.133
Zero-point vibrational energy (Hartree): 0.183208
Internal energy at 0 K (Hartree): -424.222419
Internal energy at 298.15 K (Hartree): -424.213822
Enthalpy at 298.15 K (Hartree): -424.212878
Free energy at 298.15 K (Hartree): -424.255896
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1984.5480407291
Atomization energy at 298.15 K (kcal/mol): -1997.8173460431
Atomization enthalpy at 298.15 K (kcal/mol): -2009.672246071
Atomization free energy at 298.15 K (kcal/mol): -1842.6732759011