Molecule SMILES: CC12CC(C1)CC(=O)O2
Rotational constants A, B, C (GHz): 2.7092, 1.66669, 1.247
Dipole moment mu (Debye): 4.4019
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1047.3417
Zero-point vibrational energy (Hartree): 0.160144
Internal energy at 0 K (Hartree): -423.070084
Internal energy at 298.15 K (Hartree): -423.062417
Enthalpy at 298.15 K (Hartree): -423.061473
Free energy at 298.15 K (Hartree): -423.101899
Heat capacity at 298.15 K (cal/mol K): 30.906
Atomization energy at 0 K (kcal/mol): -1889.2990771281
Atomization energy at 298.15 K (kcal/mol): -1901.3748603241
Atomization enthalpy at 298.15 K (kcal/mol): -1912.043768342
Atomization free energy at 298.15 K (kcal/mol): -1759.7523541141