Molecule SMILES: CC1CCCC=CC1=O
Rotational constants A, B, C (GHz): 2.38353, 1.48558, 0.96329
Dipole moment mu (Debye): 3.4884
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1255.0239
Zero-point vibrational energy (Hartree): 0.18376
Internal energy at 0 K (Hartree): -387.1295
Internal energy at 298.15 K (Hartree): -387.120681
Enthalpy at 298.15 K (Hartree): -387.119736
Free energy at 298.15 K (Hartree): -387.163435
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -2062.9163847211
Atomization energy at 298.15 K (kcal/mol): -2076.0470105461
Atomization enthalpy at 298.15 K (kcal/mol): -2087.901283065
Atomization free energy at 298.15 K (kcal/mol): -1921.5850426871