Molecule SMILES: OC(C#N)C(C#C)C#C
Rotational constants A, B, C (GHz): 2.33721, 1.25616, 1.01651
Dipole moment mu (Debye): 3.1926
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1181.5087
Zero-point vibrational energy (Hartree): 0.09717
Internal energy at 0 K (Hartree): -399.474276
Internal energy at 298.15 K (Hartree): -399.464772
Enthalpy at 298.15 K (Hartree): -399.463828
Free energy at 298.15 K (Hartree): -399.508818
Heat capacity at 298.15 K (cal/mol K): 33.914
Atomization energy at 0 K (kcal/mol): -1504.181116103
Atomization energy at 298.15 K (kcal/mol): -1510.661401546
Atomization enthalpy at 298.15 K (kcal/mol): -1518.365329539
Atomization free energy at 298.15 K (kcal/mol): -1409.7209313151