Molecule SMILES: CC1C(CC1C#N)C#C
Rotational constants A, B, C (GHz): 3.34056, 1.04678, 0.89412
Dipole moment mu (Debye): 3.5714
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1307.6427
Zero-point vibrational energy (Hartree): 0.146551
Internal energy at 0 K (Hartree): -364.791051
Internal energy at 298.15 K (Hartree): -364.781897
Enthalpy at 298.15 K (Hartree): -364.780953
Free energy at 298.15 K (Hartree): -364.825108
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1838.950892513
Atomization energy at 298.15 K (kcal/mol): -1849.2056445911
Atomization enthalpy at 298.15 K (kcal/mol): -1859.281556604
Atomization free energy at 298.15 K (kcal/mol): -1717.7004659881