Molecule SMILES: O=CNCC(C#C)C#N
Rotational constants A, B, C (GHz): 2.33523, 1.12458, 0.86888
Dipole moment mu (Debye): 2.8376
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1310.4311
Zero-point vibrational energy (Hartree): 0.111031
Internal energy at 0 K (Hartree): -416.805629
Internal energy at 298.15 K (Hartree): -416.796166
Enthalpy at 298.15 K (Hartree): -416.795222
Free energy at 298.15 K (Hartree): -416.841026
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1563.1613145221
Atomization energy at 298.15 K (kcal/mol): -1570.5552530691
Atomization enthalpy at 298.15 K (kcal/mol): -1578.852177067
Atomization free energy at 298.15 K (kcal/mol): -1462.244062124