Molecule SMILES: OC1CC1CCC=O
Rotational constants A, B, C (GHz): 5.04994, 0.84363, 0.79893
Dipole moment mu (Debye): 3.4714
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1416.7939
Zero-point vibrational energy (Hartree): 0.151684
Internal energy at 0 K (Hartree): -384.928799
Internal energy at 298.15 K (Hartree): -384.919869
Enthalpy at 298.15 K (Hartree): -384.918924
Free energy at 298.15 K (Hartree): -384.963471
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1704.4895190111
Atomization energy at 298.15 K (kcal/mol): -1714.8835780871
Atomization enthalpy at 298.15 K (kcal/mol): -1724.9594901
Atomization free energy at 298.15 K (kcal/mol): -1585.8627076151