Molecule SMILES: CCC1CCC(C=O)=C1
Rotational constants A, B, C (GHz): 3.70253, 0.85928, 0.72604
Dipole moment mu (Debye): 3.5927
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1585.0524
Zero-point vibrational energy (Hartree): 0.182309
Internal energy at 0 K (Hartree): -387.129286
Internal energy at 298.15 K (Hartree): -387.119935
Enthalpy at 298.15 K (Hartree): -387.118991
Free energy at 298.15 K (Hartree): -387.164003
Heat capacity at 298.15 K (cal/mol K): 34.242
Atomization energy at 0 K (kcal/mol): -2062.782097795
Atomization energy at 298.15 K (kcal/mol): -2075.5788888321
Atomization enthalpy at 298.15 K (kcal/mol): -2087.43378886
Atomization free energy at 298.15 K (kcal/mol): -1921.9414677991