Molecule SMILES: CC12CC(C)(C1)C(O)C2
Rotational constants A, B, C (GHz): 2.58268, 1.49917, 1.17955
Dipole moment mu (Debye): 1.2633
Isotropic polarizability alpha (Bohr^3): 85.69
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 1167.6783
Zero-point vibrational energy (Hartree): 0.205727
Internal energy at 0 K (Hartree): -388.296896
Internal energy at 298.15 K (Hartree): -388.287798
Enthalpy at 298.15 K (Hartree): -388.286854
Free energy at 298.15 K (Hartree): -388.329663
Heat capacity at 298.15 K (cal/mol K): 36.691
Atomization energy at 0 K (kcal/mol): -2167.6162613711
Atomization energy at 298.15 K (kcal/mol): -2182.3489176731
Atomization enthalpy at 298.15 K (kcal/mol): -2195.389809711
Atomization free energy at 298.15 K (kcal/mol): -2012.1810270531