Molecule SMILES: CN=C(N)NC(=O)C#C
Rotational constants A, B, C (GHz): 4.32836, 0.8537, 0.7171
Dipole moment mu (Debye): 0.7796
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.178
Electronic spatial extent r2 (Bohr^2): 1519.5672
Zero-point vibrational energy (Hartree): 0.122554
Internal energy at 0 K (Hartree): -434.071523
Internal energy at 298.15 K (Hartree): -434.061778
Enthalpy at 298.15 K (Hartree): -434.060834
Free energy at 298.15 K (Hartree): -434.106437
Heat capacity at 298.15 K (cal/mol K): 34.749
Atomization energy at 0 K (kcal/mol): -1581.06540131
Atomization energy at 298.15 K (kcal/mol): -1589.170307554
Atomization enthalpy at 298.15 K (kcal/mol): -1598.060227557
Atomization free energy at 298.15 K (kcal/mol): -1472.85147426