Molecule SMILES: CC1C2CC3CC1(O)C23
Rotational constants A, B, C (GHz): 2.2241, 1.94694, 1.44679
Dipole moment mu (Debye): 1.1905
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1013.9133
Zero-point vibrational energy (Hartree): 0.182997
Internal energy at 0 K (Hartree): -387.05506
Internal energy at 298.15 K (Hartree): -387.046892
Enthalpy at 298.15 K (Hartree): -387.045948
Free energy at 298.15 K (Hartree): -387.087164
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -2016.2046147611
Atomization energy at 298.15 K (kcal/mol): -2029.7437489451
Atomization enthalpy at 298.15 K (kcal/mol): -2041.598648973
Atomization free energy at 298.15 K (kcal/mol): -1873.724303748