Molecule SMILES: CC1C2C(O)C(=O)C12O
Rotational constants A, B, C (GHz): 2.04918, 1.69824, 1.26926
Dipole moment mu (Debye): 2.1504
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1056.4148
Zero-point vibrational energy (Hartree): 0.133288
Internal energy at 0 K (Hartree): -458.9392
Internal energy at 298.15 K (Hartree): -458.929954
Enthalpy at 298.15 K (Hartree): -458.92901
Free energy at 298.15 K (Hartree): -458.972922
Heat capacity at 298.15 K (cal/mol K): 33.87
Atomization energy at 0 K (kcal/mol): -1670.8349563231
Atomization energy at 298.15 K (kcal/mol): -1680.142169811
Atomization enthalpy at 298.15 K (kcal/mol): -1689.6250858191
Atomization free energy at 298.15 K (kcal/mol): -1555.599831072