Molecule SMILES: CN1CCNC1=O
Rotational constants A, B, C (GHz): 3.87419, 3.13354, 1.80854
Dipole moment mu (Debye): 3.8231
Isotropic polarizability alpha (Bohr^3): 58.06
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 693.8648
Zero-point vibrational energy (Hartree): 0.127706
Internal energy at 0 K (Hartree): -341.886905
Internal energy at 298.15 K (Hartree): -341.880196
Enthalpy at 298.15 K (Hartree): -341.879252
Free energy at 298.15 K (Hartree): -341.917425
Heat capacity at 298.15 K (cal/mol K): 24.201
Atomization energy at 0 K (kcal/mol): -1421.516217988
Atomization energy at 298.15 K (kcal/mol): -1430.637061303
Atomization enthalpy at 298.15 K (kcal/mol): -1438.935240319
Atomization free energy at 298.15 K (kcal/mol): -1322.421879235