Molecule SMILES: CN1CCCCCC1=O
Rotational constants A, B, C (GHz): 2.31081, 1.5424, 1.02799
Dipole moment mu (Debye): 3.722
Isotropic polarizability alpha (Bohr^3): 82.86
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1224.7855
Zero-point vibrational energy (Hartree): 0.196667
Internal energy at 0 K (Hartree): -404.399821
Internal energy at 298.15 K (Hartree): -404.390852
Enthalpy at 298.15 K (Hartree): -404.389908
Free energy at 298.15 K (Hartree): -404.4335
Heat capacity at 298.15 K (cal/mol K): 34.097
Atomization energy at 0 K (kcal/mol): -2083.598453852
Atomization energy at 298.15 K (kcal/mol): -2097.5228785621
Atomization enthalpy at 298.15 K (kcal/mol): -2109.970774595
Atomization free energy at 298.15 K (kcal/mol): -1935.112881709