Molecule SMILES: CNC(=O)CC(=O)C#C
Rotational constants A, B, C (GHz): 3.72152, 0.87975, 0.74017
Dipole moment mu (Debye): 2.3762
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0774
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1485.3874
Zero-point vibrational energy (Hartree): 0.121294
Internal energy at 0 K (Hartree): -437.896943
Internal energy at 298.15 K (Hartree): -437.886936
Enthalpy at 298.15 K (Hartree): -437.885991
Free energy at 298.15 K (Hartree): -437.933809
Heat capacity at 298.15 K (cal/mol K): 33.96
Atomization energy at 0 K (kcal/mol): -1632.3899899291
Atomization energy at 298.15 K (kcal/mol): -1640.331116324
Atomization enthalpy at 298.15 K (kcal/mol): -1649.220408818
Atomization free energy at 298.15 K (kcal/mol): -1525.761150613