Molecule SMILES: CCN1CC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.86088, 1.25445, 0.94381
Dipole moment mu (Debye): 1.077
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1247.1747
Zero-point vibrational energy (Hartree): 0.14874
Internal energy at 0 K (Hartree): -435.329679
Internal energy at 298.15 K (Hartree): -435.32074
Enthalpy at 298.15 K (Hartree): -435.319796
Free energy at 298.15 K (Hartree): -435.364359
Heat capacity at 298.15 K (cal/mol K): 32.373
Atomization energy at 0 K (kcal/mol): -1742.7179948
Atomization energy at 298.15 K (kcal/mol): -1753.105778786
Atomization enthalpy at 298.15 K (kcal/mol): -1763.181690799
Atomization free energy at 298.15 K (kcal/mol): -1620.986268872