Molecule SMILES: CN=C(N)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.25254, 1.03361, 0.83427
Dipole moment mu (Debye): 3.2652
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1391.1883
Zero-point vibrational energy (Hartree): 0.147225
Internal energy at 0 K (Hartree): -435.263299
Internal energy at 298.15 K (Hartree): -435.25375
Enthalpy at 298.15 K (Hartree): -435.252806
Free energy at 298.15 K (Hartree): -435.298136
Heat capacity at 298.15 K (cal/mol K): 34.226
Atomization energy at 0 K (kcal/mol): -1701.06394738
Atomization energy at 298.15 K (kcal/mol): -1711.068950876
Atomization enthalpy at 298.15 K (kcal/mol): -1721.144862889
Atomization free energy at 298.15 K (kcal/mol): -1579.430740365