Molecule SMILES: CC1C2CC1(O)CC2O
Rotational constants A, B, C (GHz): 2.43755, 1.50989, 1.24408
Dipole moment mu (Debye): 2.3012
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1111.0884
Zero-point vibrational energy (Hartree): 0.182669
Internal energy at 0 K (Hartree): -424.215898
Internal energy at 298.15 K (Hartree): -424.207099
Enthalpy at 298.15 K (Hartree): -424.206154
Free energy at 298.15 K (Hartree): -424.248559
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -1980.4560545401
Atomization energy at 298.15 K (kcal/mol): -1993.5986030361
Atomization enthalpy at 298.15 K (kcal/mol): -2005.4528755551
Atomization free energy at 298.15 K (kcal/mol): -1838.0692423681