Molecule SMILES: CC(C#C)(C#C)N=CN
Rotational constants A, B, C (GHz): 1.98955, 1.24806, 1.03698
Dipole moment mu (Debye): 2.5875
Isotropic polarizability alpha (Bohr^3): 84.86
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1271.3898
Zero-point vibrational energy (Hartree): 0.131768
Internal energy at 0 K (Hartree): -380.796691
Internal energy at 298.15 K (Hartree): -380.786385
Enthalpy at 298.15 K (Hartree): -380.785441
Free energy at 298.15 K (Hartree): -380.831534
Heat capacity at 298.15 K (cal/mol K): 38.126
Atomization energy at 0 K (kcal/mol): -1693.885871929
Atomization energy at 298.15 K (kcal/mol): -1702.528553386
Atomization enthalpy at 298.15 K (kcal/mol): -1712.011469394
Atomization free energy at 298.15 K (kcal/mol): -1579.506041445