Molecule SMILES: C#CC(=N)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.65112, 1.28382, 0.92973
Dipole moment mu (Debye): 3.4768
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0745
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1179.8208
Zero-point vibrational energy (Hartree): 0.086214
Internal energy at 0 K (Hartree): -452.733151
Internal energy at 298.15 K (Hartree): -452.724276
Enthalpy at 298.15 K (Hartree): -452.723332
Free energy at 298.15 K (Hartree): -452.767473
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1381.347484371
Atomization energy at 298.15 K (kcal/mol): -1387.332665213
Atomization enthalpy at 298.15 K (kcal/mol): -1394.4435972011
Atomization free energy at 298.15 K (kcal/mol): -1292.870597898