Molecule SMILES: CC(C#C)C(N)C#N
Rotational constants A, B, C (GHz): 3.7275, 1.28292, 1.17467
Dipole moment mu (Debye): 2.3613
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1056.3897
Zero-point vibrational energy (Hartree): 0.129093
Internal energy at 0 K (Hartree): -342.757018
Internal energy at 298.15 K (Hartree): -342.747916
Enthalpy at 298.15 K (Hartree): -342.746972
Free energy at 298.15 K (Hartree): -342.790535
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1572.8387583201
Atomization energy at 298.15 K (kcal/mol): -1581.34778036
Atomization enthalpy at 298.15 K (kcal/mol): -1590.238327872
Atomization free energy at 298.15 K (kcal/mol): -1466.753969307