Molecule SMILES: CC1(CCC1)CCC=O
Rotational constants A, B, C (GHz): 3.82776, 0.73137, 0.7032
Dipole moment mu (Debye): 2.8886
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1692.6855
Zero-point vibrational energy (Hartree): 0.203955
Internal energy at 0 K (Hartree): -388.297329
Internal energy at 298.15 K (Hartree): -388.287226
Enthalpy at 298.15 K (Hartree): -388.286282
Free energy at 298.15 K (Hartree): -388.333262
Heat capacity at 298.15 K (cal/mol K): 37.025
Atomization energy at 0 K (kcal/mol): -2167.887972768
Atomization energy at 298.15 K (kcal/mol): -2181.989982525
Atomization enthalpy at 298.15 K (kcal/mol): -2195.030874563
Atomization free energy at 298.15 K (kcal/mol): -2014.439431944