Molecule SMILES: NC(C#CC#C)C(N)=O
Rotational constants A, B, C (GHz): 3.61801, 0.78791, 0.66625
Dipole moment mu (Debye): 3.2721
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1592.3784
Zero-point vibrational energy (Hartree): 0.110816
Internal energy at 0 K (Hartree): -416.776736
Internal energy at 298.15 K (Hartree): -416.76691
Enthalpy at 298.15 K (Hartree): -416.765966
Free energy at 298.15 K (Hartree): -416.812051
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -1545.0306969851
Atomization energy at 298.15 K (kcal/mol): -1552.1968497651
Atomization enthalpy at 298.15 K (kcal/mol): -1560.493773763
Atomization free energy at 298.15 K (kcal/mol): -1444.0619888491