Molecule SMILES: CC1C2CC(O)C1(C)O2
Rotational constants A, B, C (GHz): 1.82799, 1.8145, 1.65904
Dipole moment mu (Debye): 1.6474
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1035.6635
Zero-point vibrational energy (Hartree): 0.182037
Internal energy at 0 K (Hartree): -424.214661
Internal energy at 298.15 K (Hartree): -424.205749
Enthalpy at 298.15 K (Hartree): -424.204804
Free energy at 298.15 K (Hartree): -424.247406
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1979.679825907
Atomization energy at 298.15 K (kcal/mol): -1992.7514658861
Atomization enthalpy at 298.15 K (kcal/mol): -2004.6057384051
Atomization free energy at 298.15 K (kcal/mol): -1837.3457244911