Molecule SMILES: OC(C#N)C#CCC#C
Rotational constants A, B, C (GHz): 4.10769, 0.63235, 0.5785
Dipole moment mu (Debye): 3.6075
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1820.7469
Zero-point vibrational energy (Hartree): 0.09769
Internal energy at 0 K (Hartree): -399.47718
Internal energy at 298.15 K (Hartree): -399.467367
Enthalpy at 298.15 K (Hartree): -399.466423
Free energy at 298.15 K (Hartree): -399.514652
Heat capacity at 298.15 K (cal/mol K): 33.499
Atomization energy at 0 K (kcal/mol): -1506.003402239
Atomization energy at 298.15 K (kcal/mol): -1512.2897874011
Atomization enthalpy at 298.15 K (kcal/mol): -1519.993715394
Atomization free energy at 298.15 K (kcal/mol): -1413.381818821