Molecule SMILES: CCC(=O)N1CCC1=N
Rotational constants A, B, C (GHz): 3.00774, 1.17604, 0.86357
Dipole moment mu (Debye): 3.3268
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1347.4343
Zero-point vibrational energy (Hartree): 0.158801
Internal energy at 0 K (Hartree): -419.247173
Internal energy at 298.15 K (Hartree): -419.237733
Enthalpy at 298.15 K (Hartree): -419.236788
Free energy at 298.15 K (Hartree): -419.282411
Heat capacity at 298.15 K (cal/mol K): 33.524
Atomization energy at 0 K (kcal/mol): -1839.54890859
Atomization energy at 298.15 K (kcal/mol): -1850.51149082
Atomization enthalpy at 298.15 K (kcal/mol): -1861.179771329
Atomization free energy at 298.15 K (kcal/mol): -1711.7899587171