Molecule SMILES: C1C=CC=CCC1=O
Rotational constants A, B, C (GHz): 3.29833, 2.0707, 1.4223
Dipole moment mu (Debye): 2.5311
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 871.8401
Zero-point vibrational energy (Hartree): 0.131657
Internal energy at 0 K (Hartree): -346.636928
Internal energy at 298.15 K (Hartree): -346.629924
Enthalpy at 298.15 K (Hartree): -346.62898
Free energy at 298.15 K (Hartree): -346.668606
Heat capacity at 298.15 K (cal/mol K): 26.644
Atomization energy at 0 K (kcal/mol): -1658.356312349
Atomization energy at 298.15 K (kcal/mol): -1668.1824757801
Atomization enthalpy at 298.15 K (kcal/mol): -1677.073023292
Atomization free energy at 298.15 K (kcal/mol): -1551.477724451