Molecule SMILES: CC1C2C3C(C2=O)C13O
Rotational constants A, B, C (GHz): 2.57758, 1.67603, 1.31496
Dipole moment mu (Debye): 2.6757
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1000.9167
Zero-point vibrational energy (Hartree): 0.134784
Internal energy at 0 K (Hartree): -421.79491
Internal energy at 298.15 K (Hartree): -421.786975
Enthalpy at 298.15 K (Hartree): -421.786031
Free energy at 298.15 K (Hartree): -421.826991
Heat capacity at 298.15 K (cal/mol K): 31.068
Atomization energy at 0 K (kcal/mol): -1716.9675354761
Atomization energy at 298.15 K (kcal/mol): -1727.0980407721
Atomization enthalpy at 298.15 K (kcal/mol): -1736.58095678
Atomization free energy at 298.15 K (kcal/mol): -1600.9586916281