Molecule SMILES: OC(CC#N)(C#C)C#N
Rotational constants A, B, C (GHz): 2.50672, 1.25847, 1.0332
Dipole moment mu (Debye): 6.0749
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.3144
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1145.3022
Zero-point vibrational energy (Hartree): 0.085971
Internal energy at 0 K (Hartree): -415.577899
Internal energy at 298.15 K (Hartree): -415.568582
Enthalpy at 298.15 K (Hartree): -415.567638
Free energy at 298.15 K (Hartree): -415.612201
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1420.601309866
Atomization energy at 298.15 K (kcal/mol): -1426.309759239
Atomization enthalpy at 298.15 K (kcal/mol): -1433.420691227
Atomization free energy at 298.15 K (kcal/mol): -1332.3678968851