Molecule SMILES: CC(C#C)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.0368, 1.45999, 1.25912
Dipole moment mu (Debye): 3.0779
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1114.9694
Zero-point vibrational energy (Hartree): 0.13408
Internal energy at 0 K (Hartree): -380.815151
Internal energy at 298.15 K (Hartree): -380.805745
Enthalpy at 298.15 K (Hartree): -380.804801
Free energy at 298.15 K (Hartree): -380.849217
Heat capacity at 298.15 K (cal/mol K): 34.412
Atomization energy at 0 K (kcal/mol): -1705.469688069
Atomization energy at 298.15 K (kcal/mol): -1714.6771276261
Atomization enthalpy at 298.15 K (kcal/mol): -1724.160043634
Atomization free energy at 298.15 K (kcal/mol): -1590.6022830921