Molecule SMILES: CCCC(=O)C1CCC1
Rotational constants A, B, C (GHz): 4.44106, 0.70873, 0.66622
Dipole moment mu (Debye): 2.4146
Isotropic polarizability alpha (Bohr^3): 87.29
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1814.1396
Zero-point vibrational energy (Hartree): 0.20466
Internal energy at 0 K (Hartree): -388.310134
Internal energy at 298.15 K (Hartree): -388.29989
Enthalpy at 298.15 K (Hartree): -388.298946
Free energy at 298.15 K (Hartree): -388.347048
Heat capacity at 298.15 K (cal/mol K): 36.681
Atomization energy at 0 K (kcal/mol): -2175.9232255131
Atomization energy at 298.15 K (kcal/mol): -2189.9367565011
Atomization enthalpy at 298.15 K (kcal/mol): -2202.977648539
Atomization free energy at 298.15 K (kcal/mol): -2023.090271018