Molecule SMILES: CC1CC2CC(O2)C1O
Rotational constants A, B, C (GHz): 2.5739, 1.65906, 1.31246
Dipole moment mu (Debye): 2.464
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1057.925
Zero-point vibrational energy (Hartree): 0.184932
Internal energy at 0 K (Hartree): -424.223113
Internal energy at 298.15 K (Hartree): -424.215263
Enthalpy at 298.15 K (Hartree): -424.214319
Free energy at 298.15 K (Hartree): -424.254977
Heat capacity at 298.15 K (cal/mol K): 32.211
Atomization energy at 0 K (kcal/mol): -1984.9835319751
Atomization energy at 298.15 K (kcal/mol): -1998.7215865121
Atomization enthalpy at 298.15 K (kcal/mol): -2010.57648654
Atomization free energy at 298.15 K (kcal/mol): -1842.0965951301