Molecule SMILES: C1CCCNC(=O)CC1
Rotational constants A, B, C (GHz): 2.08207, 1.57764, 1.09968
Dipole moment mu (Debye): 3.6891
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1195.1847
Zero-point vibrational energy (Hartree): 0.197836
Internal energy at 0 K (Hartree): -404.399477
Internal energy at 298.15 K (Hartree): -404.390949
Enthalpy at 298.15 K (Hartree): -404.390005
Free energy at 298.15 K (Hartree): -404.432544
Heat capacity at 298.15 K (cal/mol K): 33.575
Atomization energy at 0 K (kcal/mol): -2083.3825907561
Atomization energy at 298.15 K (kcal/mol): -2097.583746935
Atomization enthalpy at 298.15 K (kcal/mol): -2110.031642968
Atomization free energy at 298.15 K (kcal/mol): -1934.5129831051