Molecule SMILES: CC1(CN1CC#C)C#C
Rotational constants A, B, C (GHz): 4.10556, 0.97763, 0.91721
Dipole moment mu (Debye): 1.3359
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1309.0019
Zero-point vibrational energy (Hartree): 0.143587
Internal energy at 0 K (Hartree): -364.706274
Internal energy at 298.15 K (Hartree): -364.696492
Enthalpy at 298.15 K (Hartree): -364.695548
Free energy at 298.15 K (Hartree): -364.740593
Heat capacity at 298.15 K (cal/mol K): 36.528
Atomization energy at 0 K (kcal/mol): -1785.75256202
Atomization energy at 298.15 K (kcal/mol): -1795.613238446
Atomization enthalpy at 298.15 K (kcal/mol): -1805.689150459
Atomization free energy at 298.15 K (kcal/mol): -1664.666542853