Molecule SMILES: CC1CC11CC(=O)C1O
Rotational constants A, B, C (GHz): 2.53443, 1.27336, 1.09935
Dipole moment mu (Debye): 2.4696
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1195.0959
Zero-point vibrational energy (Hartree): 0.156868
Internal energy at 0 K (Hartree): -423.016334
Internal energy at 298.15 K (Hartree): -423.006996
Enthalpy at 298.15 K (Hartree): -423.006052
Free energy at 298.15 K (Hartree): -423.05058
Heat capacity at 298.15 K (cal/mol K): 34.541
Atomization energy at 0 K (kcal/mol): -1855.570468378
Atomization energy at 298.15 K (kcal/mol): -1866.5976840351
Atomization enthalpy at 298.15 K (kcal/mol): -1877.2665920531
Atomization free energy at 298.15 K (kcal/mol): -1727.5492197431