Molecule SMILES: OC(C#N)C(C=O)C#N
Rotational constants A, B, C (GHz): 2.0402, 1.38161, 0.89095
Dipole moment mu (Debye): 2.9894
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1210.8798
Zero-point vibrational energy (Hartree): 0.086412
Internal energy at 0 K (Hartree): -452.754929
Internal energy at 298.15 K (Hartree): -452.745584
Enthalpy at 298.15 K (Hartree): -452.74464
Free energy at 298.15 K (Hartree): -452.79026
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1395.0133753731
Atomization energy at 298.15 K (kcal/mol): -1400.703626985
Atomization enthalpy at 298.15 K (kcal/mol): -1407.814558973
Atomization free energy at 298.15 K (kcal/mol): -1307.169645481