Molecule SMILES: NC(=O)NC(C=O)C#C
Rotational constants A, B, C (GHz): 2.25315, 1.15085, 0.88326
Dipole moment mu (Debye): 2.0871
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1306.847
Zero-point vibrational energy (Hartree): 0.110178
Internal energy at 0 K (Hartree): -453.951103
Internal energy at 298.15 K (Hartree): -453.941568
Enthalpy at 298.15 K (Hartree): -453.940624
Free energy at 298.15 K (Hartree): -453.986494
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1517.771706025
Atomization energy at 298.15 K (kcal/mol): -1525.119836415
Atomization enthalpy at 298.15 K (kcal/mol): -1533.416760413
Atomization free energy at 298.15 K (kcal/mol): -1416.594664901