Molecule SMILES: CC(C)N1CCCC1=O
Rotational constants A, B, C (GHz): 2.59714, 1.29364, 1.09124
Dipole moment mu (Debye): 3.5171
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1248.4548
Zero-point vibrational energy (Hartree): 0.195018
Internal energy at 0 K (Hartree): -404.40938
Internal energy at 298.15 K (Hartree): -404.399853
Enthalpy at 298.15 K (Hartree): -404.398908
Free energy at 298.15 K (Hartree): -404.443856
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -2089.596812383
Atomization energy at 298.15 K (kcal/mol): -2103.1710870711
Atomization enthalpy at 298.15 K (kcal/mol): -2115.618355595
Atomization free energy at 298.15 K (kcal/mol): -1941.611364913