Molecule SMILES: NC(=O)C(NC=O)C#C
Rotational constants A, B, C (GHz): 2.2444, 1.29171, 0.90958
Dipole moment mu (Debye): 3.8392
Isotropic polarizability alpha (Bohr^3): 68.85
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1244.4601
Zero-point vibrational energy (Hartree): 0.110703
Internal energy at 0 K (Hartree): -453.963688
Internal energy at 298.15 K (Hartree): -453.954215
Enthalpy at 298.15 K (Hartree): -453.953271
Free energy at 298.15 K (Hartree): -453.999073
Heat capacity at 298.15 K (cal/mol K): 33.567
Atomization energy at 0 K (kcal/mol): -1525.66890679
Atomization energy at 298.15 K (kcal/mol): -1533.055942738
Atomization enthalpy at 298.15 K (kcal/mol): -1541.352866736
Atomization free energy at 298.15 K (kcal/mol): -1424.488100612