Molecule SMILES: CC(=O)C1=CCCC1
Rotational constants A, B, C (GHz): 4.2561, 1.43826, 1.10932
Dipole moment mu (Debye): 3.0101
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1077.5634
Zero-point vibrational energy (Hartree): 0.153739
Internal energy at 0 K (Hartree): -347.847185
Internal energy at 298.15 K (Hartree): -347.839074
Enthalpy at 298.15 K (Hartree): -347.83813
Free energy at 298.15 K (Hartree): -347.880168
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1789.9518522481
Atomization energy at 298.15 K (kcal/mol): -1800.860468704
Atomization enthalpy at 298.15 K (kcal/mol): -1810.937008226
Atomization free energy at 298.15 K (kcal/mol): -1670.521201823