Molecule SMILES: CCC1C2C1C(=O)C2C
Rotational constants A, B, C (GHz): 2.84058, 1.14787, 0.99363
Dipole moment mu (Debye): 3.1797
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1318.6568
Zero-point vibrational energy (Hartree): 0.181469
Internal energy at 0 K (Hartree): -387.091157
Internal energy at 298.15 K (Hartree): -387.081785
Enthalpy at 298.15 K (Hartree): -387.08084
Free energy at 298.15 K (Hartree): -387.125588
Heat capacity at 298.15 K (cal/mol K): 34.951
Atomization energy at 0 K (kcal/mol): -2038.8558071341
Atomization energy at 298.15 K (kcal/mol): -2051.6394204821
Atomization enthalpy at 298.15 K (kcal/mol): -2063.493693001
Atomization free energy at 298.15 K (kcal/mol): -1897.8357095641