Molecule SMILES: C1CC=CCC(=O)C1
Rotational constants A, B, C (GHz): 2.99741, 2.02508, 1.37539
Dipole moment mu (Debye): 2.8674
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 924.4954
Zero-point vibrational energy (Hartree): 0.155538
Internal energy at 0 K (Hartree): -347.836311
Internal energy at 298.15 K (Hartree): -347.828925
Enthalpy at 298.15 K (Hartree): -347.82798
Free energy at 298.15 K (Hartree): -347.868093
Heat capacity at 298.15 K (cal/mol K): 28.239
Atomization energy at 0 K (kcal/mol): -1783.1283193821
Atomization energy at 298.15 K (kcal/mol): -1794.491879863
Atomization enthalpy at 298.15 K (kcal/mol): -1804.567791876
Atomization free energy at 298.15 K (kcal/mol): -1662.944030648