Molecule SMILES: OC(C#N)C#CC#C
Rotational constants A, B, C (GHz): 4.84136, 0.9308, 0.80454
Dipole moment mu (Debye): 3.3977
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1299.8375
Zero-point vibrational energy (Hartree): 0.069748
Internal energy at 0 K (Hartree): -360.2002
Internal energy at 298.15 K (Hartree): -360.192018
Enthalpy at 298.15 K (Hartree): -360.191074
Free energy at 298.15 K (Hartree): -360.233267
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1236.386630281
Atomization energy at 298.15 K (kcal/mol): -1241.0301968811
Atomization enthalpy at 298.15 K (kcal/mol): -1246.955764368
Atomization free energy at 298.15 K (kcal/mol): -1163.498949895