Molecule SMILES: CCC1CCCC1=O
Rotational constants A, B, C (GHz): 3.33816, 1.61687, 1.16883
Dipole moment mu (Debye): 2.6747
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1073.9234
Zero-point vibrational energy (Hartree): 0.177505
Internal energy at 0 K (Hartree): -349.051218
Internal energy at 298.15 K (Hartree): -349.042914
Enthalpy at 298.15 K (Hartree): -349.04197
Free energy at 298.15 K (Hartree): -349.084234
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1917.6417761311
Atomization energy at 298.15 K (kcal/mol): -1930.2063888381
Atomization enthalpy at 298.15 K (kcal/mol): -1941.46892037
Atomization free energy at 298.15 K (kcal/mol): -1784.860871731