Molecule SMILES: CC1CC2CC2C(=O)O1
Rotational constants A, B, C (GHz): 2.37634, 1.66878, 1.07565
Dipole moment mu (Debye): 4.4919
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1138.954
Zero-point vibrational energy (Hartree): 0.160306
Internal energy at 0 K (Hartree): -423.065078
Internal energy at 298.15 K (Hartree): -423.056947
Enthalpy at 298.15 K (Hartree): -423.056002
Free energy at 298.15 K (Hartree): -423.097943
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1886.1577670741
Atomization energy at 298.15 K (kcal/mol): -1897.9423860941
Atomization enthalpy at 298.15 K (kcal/mol): -1908.610666603
Atomization free energy at 298.15 K (kcal/mol): -1757.2699285101