Molecule SMILES: CC1(CC#CC#N)CN1
Rotational constants A, B, C (GHz): 4.49676, 0.68147, 0.66492
Dipole moment mu (Debye): 5.9203
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1686.0835
Zero-point vibrational energy (Hartree): 0.135269
Internal energy at 0 K (Hartree): -380.838118
Internal energy at 298.15 K (Hartree): -380.828888
Enthalpy at 298.15 K (Hartree): -380.827944
Free energy at 298.15 K (Hartree): -380.872962
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1719.8816872721
Atomization energy at 298.15 K (kcal/mol): -1729.1995684131
Atomization enthalpy at 298.15 K (kcal/mol): -1738.682484421
Atomization free energy at 298.15 K (kcal/mol): -1605.5024842971