Molecule SMILES: OC1CCNC(=O)CC1
Rotational constants A, B, C (GHz): 2.88991, 1.1896, 0.9227
Dipole moment mu (Debye): 4.5652
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1270.9958
Zero-point vibrational energy (Hartree): 0.172971
Internal energy at 0 K (Hartree): -440.331341
Internal energy at 298.15 K (Hartree): -440.322627
Enthalpy at 298.15 K (Hartree): -440.321683
Free energy at 298.15 K (Hartree): -440.364727
Heat capacity at 298.15 K (cal/mol K): 33.543
Atomization energy at 0 K (kcal/mol): -1904.2934046831
Atomization energy at 298.15 K (kcal/mol): -1916.600111191
Atomization enthalpy at 298.15 K (kcal/mol): -1927.862015214
Atomization free energy at 298.15 K (kcal/mol): -1768.7389105031