Molecule SMILES: CC12CC(CO1)C=C2
Rotational constants A, B, C (GHz): 3.4469, 2.33338, 1.99444
Dipole moment mu (Debye): 1.3398
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 773.9689
Zero-point vibrational energy (Hartree): 0.155583
Internal energy at 0 K (Hartree): -347.809956
Internal energy at 298.15 K (Hartree): -347.803402
Enthalpy at 298.15 K (Hartree): -347.802458
Free energy at 298.15 K (Hartree): -347.840021
Heat capacity at 298.15 K (cal/mol K): 27.268
Atomization energy at 0 K (kcal/mol): -1766.5903196871
Atomization energy at 298.15 K (kcal/mol): -1778.4759676561
Atomization enthalpy at 298.15 K (kcal/mol): -1788.552507178
Atomization free energy at 298.15 K (kcal/mol): -1645.328598