Molecule SMILES: OC1C2CC1C(O)C2
Rotational constants A, B, C (GHz): 3.45848, 1.87506, 1.62236
Dipole moment mu (Debye): 2.2861
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 857.6142
Zero-point vibrational energy (Hartree): 0.155392
Internal energy at 0 K (Hartree): -384.91935
Internal energy at 298.15 K (Hartree): -384.912217
Enthalpy at 298.15 K (Hartree): -384.911273
Free energy at 298.15 K (Hartree): -384.950178
Heat capacity at 298.15 K (cal/mol K): 28.749
Atomization energy at 0 K (kcal/mol): -1698.5601864701
Atomization energy at 298.15 K (kcal/mol): -1710.0818792191
Atomization enthalpy at 298.15 K (kcal/mol): -1720.158418741
Atomization free energy at 298.15 K (kcal/mol): -1577.521230478