Molecule SMILES: C(C(=O)N)NC(=N)C#N
Rotational constants A, B, C (GHz): 3.90737, 0.85971, 0.78797
Dipole moment mu (Debye): 1.5398
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0597
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1398.7996
Zero-point vibrational energy (Hartree): 0.113154
Internal energy at 0 K (Hartree): -450.171924
Internal energy at 298.15 K (Hartree): -450.162695
Enthalpy at 298.15 K (Hartree): -450.16175
Free energy at 298.15 K (Hartree): -450.206922
Heat capacity at 298.15 K (cal/mol K): 32.636
Atomization energy at 0 K (kcal/mol): -1495.463761075
Atomization energy at 298.15 K (kcal/mol): -1503.00328171
Atomization enthalpy at 298.15 K (kcal/mol): -1511.299578199
Atomization free energy at 298.15 K (kcal/mol): -1393.679918748