Molecule SMILES: CC12CC(OCO1)C=C2
Rotational constants A, B, C (GHz): 2.72773, 1.84486, 1.55834
Dipole moment mu (Debye): 1.7445
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 941.2321
Zero-point vibrational energy (Hartree): 0.161262
Internal energy at 0 K (Hartree): -423.03041
Internal energy at 298.15 K (Hartree): -423.023204
Enthalpy at 298.15 K (Hartree): -423.02226
Free energy at 298.15 K (Hartree): -423.061392
Heat capacity at 298.15 K (cal/mol K): 30.05
Atomization energy at 0 K (kcal/mol): -1864.4032850621
Atomization energy at 298.15 K (kcal/mol): -1876.7683499071
Atomization enthalpy at 298.15 K (kcal/mol): -1887.4372579251
Atomization free energy at 298.15 K (kcal/mol): -1734.333847051