Molecule SMILES: OC(C#C)C#CC#N
Rotational constants A, B, C (GHz): 4.71408, 0.93295, 0.80313
Dipole moment mu (Debye): 4.0817
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2914
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1295.2803
Zero-point vibrational energy (Hartree): 0.069973
Internal energy at 0 K (Hartree): -360.194959
Internal energy at 298.15 K (Hartree): -360.186812
Enthalpy at 298.15 K (Hartree): -360.185868
Free energy at 298.15 K (Hartree): -360.228062
Heat capacity at 298.15 K (cal/mol K): 28.136
Atomization energy at 0 K (kcal/mol): -1233.097855612
Atomization energy at 298.15 K (kcal/mol): -1237.7633850271
Atomization enthalpy at 298.15 K (kcal/mol): -1243.688952514
Atomization free energy at 298.15 K (kcal/mol): -1160.2327655501