Molecule SMILES: O=CC12CC3C1C(=O)C23
Rotational constants A, B, C (GHz): 3.00567, 1.48928, 1.14644
Dipole moment mu (Debye): 2.5346
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1031.661
Zero-point vibrational energy (Hartree): 0.111932
Internal energy at 0 K (Hartree): -420.575427
Internal energy at 298.15 K (Hartree): -420.568218
Enthalpy at 298.15 K (Hartree): -420.567274
Free energy at 298.15 K (Hartree): -420.607491
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1579.5825975431
Atomization energy at 298.15 K (kcal/mol): -1588.391568885
Atomization enthalpy at 298.15 K (kcal/mol): -1596.688492883
Atomization free energy at 298.15 K (kcal/mol): -1476.9340478141