Molecule SMILES: NC(=O)C#CC(O)C#N
Rotational constants A, B, C (GHz): 3.36886, 0.72361, 0.62521
Dipole moment mu (Debye): 2.8495
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1667.6723
Zero-point vibrational energy (Hartree): 0.087119
Internal energy at 0 K (Hartree): -452.738338
Internal energy at 298.15 K (Hartree): -452.728551
Enthalpy at 298.15 K (Hartree): -452.727607
Free energy at 298.15 K (Hartree): -452.775144
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1384.602373554
Atomization energy at 298.15 K (kcal/mol): -1390.015266188
Atomization enthalpy at 298.15 K (kcal/mol): -1397.126198176
Atomization free energy at 298.15 K (kcal/mol): -1297.6842194371