Molecule SMILES: CCCC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 4.54103, 0.74321, 0.67794
Dipole moment mu (Debye): 4.2668
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1709.3397
Zero-point vibrational energy (Hartree): 0.182444
Internal energy at 0 K (Hartree): -387.145345
Internal energy at 298.15 K (Hartree): -387.135875
Enthalpy at 298.15 K (Hartree): -387.134931
Free energy at 298.15 K (Hartree): -387.180799
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -2072.8592648261
Atomization energy at 298.15 K (kcal/mol): -2085.5813822921
Atomization enthalpy at 298.15 K (kcal/mol): -2097.43628232
Atomization free energy at 298.15 K (kcal/mol): -1932.4811089631