Molecule SMILES: CN1CCC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.00733, 1.39245, 0.98366
Dipole moment mu (Debye): 2.2555
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1180.8308
Zero-point vibrational energy (Hartree): 0.15024
Internal energy at 0 K (Hartree): -435.334116
Internal energy at 298.15 K (Hartree): -435.325608
Enthalpy at 298.15 K (Hartree): -435.324664
Free energy at 298.15 K (Hartree): -435.367513
Heat capacity at 298.15 K (cal/mol K): 31.427
Atomization energy at 0 K (kcal/mol): -1745.502252233
Atomization energy at 298.15 K (kcal/mol): -1756.160492598
Atomization enthalpy at 298.15 K (kcal/mol): -1766.236404611
Atomization free energy at 298.15 K (kcal/mol): -1622.965432258