Molecule SMILES: CC1(CN1)C#CCC#C
Rotational constants A, B, C (GHz): 4.07388, 0.67053, 0.62713
Dipole moment mu (Debye): 1.4374
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1803.419
Zero-point vibrational energy (Hartree): 0.14505
Internal energy at 0 K (Hartree): -364.720401
Internal energy at 298.15 K (Hartree): -364.710474
Enthalpy at 298.15 K (Hartree): -364.70953
Free energy at 298.15 K (Hartree): -364.757207
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -1794.617381663
Atomization energy at 298.15 K (kcal/mol): -1804.387069284
Atomization enthalpy at 298.15 K (kcal/mol): -1814.462981297
Atomization free energy at 298.15 K (kcal/mol): -1675.091977379