Molecule SMILES: CC1C(C#N)C1(C)C#C
Rotational constants A, B, C (GHz): 2.52939, 1.19541, 1.05773
Dipole moment mu (Debye): 3.6806
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1224.2025
Zero-point vibrational energy (Hartree): 0.144898
Internal energy at 0 K (Hartree): -364.791112
Internal energy at 298.15 K (Hartree): -364.781241
Enthalpy at 298.15 K (Hartree): -364.780297
Free energy at 298.15 K (Hartree): -364.825493
Heat capacity at 298.15 K (cal/mol K): 36.05
Atomization energy at 0 K (kcal/mol): -1838.989170562
Atomization energy at 298.15 K (kcal/mol): -1848.7939986871
Atomization enthalpy at 298.15 K (kcal/mol): -1858.8699107
Atomization free energy at 298.15 K (kcal/mol): -1717.942056953