Molecule SMILES: CC1CCC2CC(O)C12
Rotational constants A, B, C (GHz): 1.97157, 1.87246, 1.21751
Dipole moment mu (Debye): 1.5454
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1136.7963
Zero-point vibrational energy (Hartree): 0.207478
Internal energy at 0 K (Hartree): -388.296631
Internal energy at 298.15 K (Hartree): -388.287905
Enthalpy at 298.15 K (Hartree): -388.286961
Free energy at 298.15 K (Hartree): -388.329789
Heat capacity at 298.15 K (cal/mol K): 34.826
Atomization energy at 0 K (kcal/mol): -2167.4499714861
Atomization energy at 298.15 K (kcal/mol): -2182.4160611361
Atomization enthalpy at 298.15 K (kcal/mol): -2195.456953174
Atomization free energy at 298.15 K (kcal/mol): -2012.2600931871