Molecule SMILES: C1CC12C(=O)CC(=O)O2
Rotational constants A, B, C (GHz): 2.85002, 1.53221, 1.08913
Dipole moment mu (Debye): 1.9189
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1063.2515
Zero-point vibrational energy (Hartree): 0.111591
Internal energy at 0 K (Hartree): -457.813677
Internal energy at 298.15 K (Hartree): -457.806055
Enthalpy at 298.15 K (Hartree): -457.80511
Free energy at 298.15 K (Hartree): -457.846248
Heat capacity at 298.15 K (cal/mol K): 28.63
Atomization energy at 0 K (kcal/mol): -1592.4107640301
Atomization energy at 298.15 K (kcal/mol): -1600.959946646
Atomization enthalpy at 298.15 K (kcal/mol): -1609.256243135
Atomization free energy at 298.15 K (kcal/mol): -1489.824337692