Molecule SMILES: O=CCC1CCC1=O
Rotational constants A, B, C (GHz): 4.14234, 1.26695, 1.02426
Dipole moment mu (Debye): 3.9661
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1107.7368
Zero-point vibrational energy (Hartree): 0.128497
Internal energy at 0 K (Hartree): -383.757171
Internal energy at 298.15 K (Hartree): -383.749033
Enthalpy at 298.15 K (Hartree): -383.748089
Free energy at 298.15 K (Hartree): -383.790883
Heat capacity at 298.15 K (cal/mol K): 28.403
Atomization energy at 0 K (kcal/mol): -1597.1340242731
Atomization energy at 298.15 K (kcal/mol): -1606.2479649891
Atomization enthalpy at 298.15 K (kcal/mol): -1615.138512501
Atomization free energy at 298.15 K (kcal/mol): -1491.2757660091