Molecule SMILES: CN1C(=N)CCNC1=O
Rotational constants A, B, C (GHz): 2.20232, 1.91406, 1.06315
Dipole moment mu (Debye): 1.842
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1105.1656
Zero-point vibrational energy (Hartree): 0.150864
Internal energy at 0 K (Hartree): -435.332278
Internal energy at 298.15 K (Hartree): -435.324015
Enthalpy at 298.15 K (Hartree): -435.323071
Free energy at 298.15 K (Hartree): -435.365192
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1744.348890691
Atomization energy at 298.15 K (kcal/mol): -1755.160870761
Atomization enthalpy at 298.15 K (kcal/mol): -1765.236782774
Atomization free energy at 298.15 K (kcal/mol): -1621.508983869