Molecule SMILES: C1CC12C=CCC(=O)O2
Rotational constants A, B, C (GHz): 2.90844, 1.49317, 1.07776
Dipole moment mu (Debye): 4.0207
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1110.7549
Zero-point vibrational energy (Hartree): 0.136091
Internal energy at 0 K (Hartree): -421.857244
Internal energy at 298.15 K (Hartree): -421.84947
Enthalpy at 298.15 K (Hartree): -421.848526
Free energy at 298.15 K (Hartree): -421.890366
Heat capacity at 298.15 K (cal/mol K): 29.755
Atomization energy at 0 K (kcal/mol): -1756.0826814821
Atomization energy at 298.15 K (kcal/mol): -1766.314215727
Atomization enthalpy at 298.15 K (kcal/mol): -1775.797131735
Atomization free energy at 298.15 K (kcal/mol): -1640.7270745031