Molecule SMILES: CC1CCCC(=O)NC1
Rotational constants A, B, C (GHz): 2.89113, 1.1866, 0.91187
Dipole moment mu (Debye): 3.8817
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1330.618
Zero-point vibrational energy (Hartree): 0.196416
Internal energy at 0 K (Hartree): -404.406672
Internal energy at 298.15 K (Hartree): -404.397659
Enthalpy at 298.15 K (Hartree): -404.396714
Free energy at 298.15 K (Hartree): -404.440366
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -2087.8975180111
Atomization energy at 298.15 K (kcal/mol): -2101.7943323251
Atomization enthalpy at 298.15 K (kcal/mol): -2114.241600849
Atomization free energy at 298.15 K (kcal/mol): -1939.4213585031