Molecule SMILES: CCNC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 3.96411, 0.86293, 0.74702
Dipole moment mu (Debye): 1.0835
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1505.0641
Zero-point vibrational energy (Hartree): 0.121604
Internal energy at 0 K (Hartree): -437.894425
Internal energy at 298.15 K (Hartree): -437.884534
Enthalpy at 298.15 K (Hartree): -437.88359
Free energy at 298.15 K (Hartree): -437.930805
Heat capacity at 298.15 K (cal/mol K): 34.014
Atomization energy at 0 K (kcal/mol): -1630.8099222671
Atomization energy at 298.15 K (kcal/mol): -1638.823839706
Atomization enthalpy at 298.15 K (kcal/mol): -1647.7137597091
Atomization free energy at 298.15 K (kcal/mol): -1523.876113577