Molecule SMILES: CC12CC(O1)C(CO)=C2
Rotational constants A, B, C (GHz): 3.57753, 1.11368, 0.98119
Dipole moment mu (Debye): 0.7588
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1258.9079
Zero-point vibrational energy (Hartree): 0.158299
Internal energy at 0 K (Hartree): -422.979801
Internal energy at 298.15 K (Hartree): -422.971261
Enthalpy at 298.15 K (Hartree): -422.970317
Free energy at 298.15 K (Hartree): -423.012907
Heat capacity at 298.15 K (cal/mol K): 32.894
Atomization energy at 0 K (kcal/mol): -1832.6456820811
Atomization energy at 298.15 K (kcal/mol): -1844.1736499201
Atomization enthalpy at 298.15 K (kcal/mol): -1854.8425579381
Atomization free energy at 298.15 K (kcal/mol): -1703.909073186