Molecule SMILES: CC12CC=CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.43006, 1.83755, 1.31
Dipole moment mu (Debye): 4.2274
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 998.7975
Zero-point vibrational energy (Hartree): 0.136485
Internal energy at 0 K (Hartree): -421.876224
Internal energy at 298.15 K (Hartree): -421.868703
Enthalpy at 298.15 K (Hartree): -421.867759
Free energy at 298.15 K (Hartree): -421.908056
Heat capacity at 298.15 K (cal/mol K): 29.36
Atomization energy at 0 K (kcal/mol): -1767.9928023021
Atomization energy at 298.15 K (kcal/mol): -1778.3830963241
Atomization enthalpy at 298.15 K (kcal/mol): -1787.866012332
Atomization free energy at 298.15 K (kcal/mol): -1651.8277087131