Molecule SMILES: CCC1CCNC(=O)C1
Rotational constants A, B, C (GHz): 2.58063, 1.13311, 0.83031
Dipole moment mu (Debye): 3.8866
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1428.8087
Zero-point vibrational energy (Hartree): 0.196166
Internal energy at 0 K (Hartree): -404.409891
Internal energy at 298.15 K (Hartree): -404.400657
Enthalpy at 298.15 K (Hartree): -404.399713
Free energy at 298.15 K (Hartree): -404.444184
Heat capacity at 298.15 K (cal/mol K): 34.808
Atomization energy at 0 K (kcal/mol): -2089.9174694821
Atomization energy at 298.15 K (kcal/mol): -2103.6756043071
Atomization enthalpy at 298.15 K (kcal/mol): -2116.12350034
Atomization free energy at 298.15 K (kcal/mol): -1941.8171878651