Molecule SMILES: CNC(C=O)(C=O)C#C
Rotational constants A, B, C (GHz): 1.7813, 1.47209, 1.29024
Dipole moment mu (Debye): 2.0449
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1121.4154
Zero-point vibrational energy (Hartree): 0.119167
Internal energy at 0 K (Hartree): -437.839056
Internal energy at 298.15 K (Hartree): -437.828807
Enthalpy at 298.15 K (Hartree): -437.827863
Free energy at 298.15 K (Hartree): -437.874704
Heat capacity at 298.15 K (cal/mol K): 35.275
Atomization energy at 0 K (kcal/mol): -1596.0653764461
Atomization energy at 298.15 K (kcal/mol): -1603.854645663
Atomization enthalpy at 298.15 K (kcal/mol): -1612.744565666
Atomization free energy at 298.15 K (kcal/mol): -1488.672231168