Molecule SMILES: CC12CC(C1)C(=O)CO2
Rotational constants A, B, C (GHz): 3.40514, 1.43104, 1.21232
Dipole moment mu (Debye): 2.6741
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1065.8398
Zero-point vibrational energy (Hartree): 0.159102
Internal energy at 0 K (Hartree): -423.039811
Internal energy at 298.15 K (Hartree): -423.031722
Enthalpy at 298.15 K (Hartree): -423.030778
Free energy at 298.15 K (Hartree): -423.072538
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1870.3024971711
Atomization energy at 298.15 K (kcal/mol): -1882.1134715691
Atomization enthalpy at 298.15 K (kcal/mol): -1892.782379587
Atomization free energy at 298.15 K (kcal/mol): -1741.3280623651