Molecule SMILES: CC1CCNC(=O)C1C
Rotational constants A, B, C (GHz): 2.19284, 1.54633, 1.05204
Dipole moment mu (Debye): 3.7294
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1220.5459
Zero-point vibrational energy (Hartree): 0.196145
Internal energy at 0 K (Hartree): -404.408472
Internal energy at 298.15 K (Hartree): -404.399263
Enthalpy at 298.15 K (Hartree): -404.398319
Free energy at 298.15 K (Hartree): -404.442188
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -2089.0270342111
Atomization energy at 298.15 K (kcal/mol): -2102.8008567611
Atomization enthalpy at 298.15 K (kcal/mol): -2115.248752794
Atomization free energy at 298.15 K (kcal/mol): -1940.564679901