Molecule SMILES: CC12CC(C)(O1)C=C2
Rotational constants A, B, C (GHz): 4.0199, 1.94217, 1.652
Dipole moment mu (Debye): 1.5536
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 859.872
Zero-point vibrational energy (Hartree): 0.152596
Internal energy at 0 K (Hartree): -347.773085
Internal energy at 298.15 K (Hartree): -347.765623
Enthalpy at 298.15 K (Hartree): -347.764679
Free energy at 298.15 K (Hartree): -347.804028
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1743.453435348
Atomization energy at 298.15 K (kcal/mol): -1754.7693051451
Atomization enthalpy at 298.15 K (kcal/mol): -1764.845844667
Atomization free energy at 298.15 K (kcal/mol): -1622.7426665631