Molecule SMILES: CC1C2OC3C2C(=O)C13
Rotational constants A, B, C (GHz): 3.0838, 1.67132, 1.34186
Dipole moment mu (Debye): 1.7047
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 967.7662
Zero-point vibrational energy (Hartree): 0.136947
Internal energy at 0 K (Hartree): -421.796712
Internal energy at 298.15 K (Hartree): -421.789767
Enthalpy at 298.15 K (Hartree): -421.788823
Free energy at 298.15 K (Hartree): -421.827895
Heat capacity at 298.15 K (cal/mol K): 27.945
Atomization energy at 0 K (kcal/mol): -1718.0983066941
Atomization energy at 298.15 K (kcal/mol): -1728.8500459
Atomization enthalpy at 298.15 K (kcal/mol): -1738.332961908
Atomization free energy at 298.15 K (kcal/mol): -1601.525959764