Molecule SMILES: NC(=O)OC(C=O)C#C
Rotational constants A, B, C (GHz): 2.56313, 1.17885, 0.95733
Dipole moment mu (Debye): 2.0755
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1222.8464
Zero-point vibrational energy (Hartree): 0.097278
Internal energy at 0 K (Hartree): -473.828896
Internal energy at 298.15 K (Hartree): -473.819454
Enthalpy at 298.15 K (Hartree): -473.81851
Free energy at 298.15 K (Hartree): -473.864212
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1453.356652157
Atomization energy at 298.15 K (kcal/mol): -1459.87458814
Atomization enthalpy at 298.15 K (kcal/mol): -1467.578516133
Atomization free energy at 298.15 K (kcal/mol): -1358.870111991