Molecule SMILES: CC12CC(C1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.48928, 1.41212, 1.20847
Dipole moment mu (Debye): 4.7166
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1068.6314
Zero-point vibrational energy (Hartree): 0.160817
Internal energy at 0 K (Hartree): -423.065488
Internal energy at 298.15 K (Hartree): -423.057761
Enthalpy at 298.15 K (Hartree): -423.056816
Free energy at 298.15 K (Hartree): -423.097376
Heat capacity at 298.15 K (cal/mol K): 30.617
Atomization energy at 0 K (kcal/mol): -1886.4150457641
Atomization energy at 298.15 K (kcal/mol): -1898.4531784201
Atomization enthalpy at 298.15 K (kcal/mol): -1909.1214589291
Atomization free energy at 298.15 K (kcal/mol): -1756.9141309071