Molecule SMILES: CCC1CC(CO)C1
Rotational constants A, B, C (GHz): 6.05664, 0.87781, 0.82837
Dipole moment mu (Debye): 1.2217
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1453.3247
Zero-point vibrational energy (Hartree): 0.199779
Internal energy at 0 K (Hartree): -350.197067
Internal energy at 298.15 K (Hartree): -350.187699
Enthalpy at 298.15 K (Hartree): -350.186755
Free energy at 298.15 K (Hartree): -350.231443
Heat capacity at 298.15 K (cal/mol K): 34.332
Atomization energy at 0 K (kcal/mol): -2008.8207163581
Atomization energy at 298.15 K (kcal/mol): -2022.4947649771
Atomization enthalpy at 298.15 K (kcal/mol): -2034.943288519
Atomization free energy at 298.15 K (kcal/mol): -1863.5222624261