Molecule SMILES: CNC(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.09612, 1.24359, 0.97466
Dipole moment mu (Debye): 2.0471
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0735
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1261.9272
Zero-point vibrational energy (Hartree): 0.120198
Internal energy at 0 K (Hartree): -437.849804
Internal energy at 298.15 K (Hartree): -437.839702
Enthalpy at 298.15 K (Hartree): -437.838758
Free energy at 298.15 K (Hartree): -437.88681
Heat capacity at 298.15 K (cal/mol K): 34.225
Atomization energy at 0 K (kcal/mol): -1602.8098431781
Atomization energy at 298.15 K (kcal/mol): -1610.691356218
Atomization enthalpy at 298.15 K (kcal/mol): -1619.581276221
Atomization free energy at 298.15 K (kcal/mol): -1496.268855122