Molecule SMILES: CC1=CCC(=O)CCC1
Rotational constants A, B, C (GHz): 2.61994, 1.28979, 0.999
Dipole moment mu (Debye): 3.09
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1262.7447
Zero-point vibrational energy (Hartree): 0.1834
Internal energy at 0 K (Hartree): -387.13108
Internal energy at 298.15 K (Hartree): -387.122257
Enthalpy at 298.15 K (Hartree): -387.121313
Free energy at 298.15 K (Hartree): -387.164534
Heat capacity at 298.15 K (cal/mol K): 33.902
Atomization energy at 0 K (kcal/mol): -2063.907848941
Atomization energy at 298.15 K (kcal/mol): -2077.0359647301
Atomization enthalpy at 298.15 K (kcal/mol): -2088.890864758
Atomization free energy at 298.15 K (kcal/mol): -1922.2746750781