Molecule SMILES: CC12CCCC1C(=O)O2
Rotational constants A, B, C (GHz): 2.22035, 1.84395, 1.31074
Dipole moment mu (Debye): 4.2935
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1039.8705
Zero-point vibrational energy (Hartree): 0.160482
Internal energy at 0 K (Hartree): -423.087042
Internal energy at 298.15 K (Hartree): -423.079173
Enthalpy at 298.15 K (Hartree): -423.078228
Free energy at 298.15 K (Hartree): -423.119184
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1899.9403747501
Atomization energy at 298.15 K (kcal/mol): -1911.8894011281
Atomization enthalpy at 298.15 K (kcal/mol): -1922.5576816371
Atomization free energy at 298.15 K (kcal/mol): -1770.5988471791