Molecule SMILES: CC1C(CC#N)C1C#C
Rotational constants A, B, C (GHz): 2.27115, 1.19776, 0.93909
Dipole moment mu (Debye): 4.3263
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1296.3914
Zero-point vibrational energy (Hartree): 0.14583
Internal energy at 0 K (Hartree): -364.786048
Internal energy at 298.15 K (Hartree): -364.776449
Enthalpy at 298.15 K (Hartree): -364.775505
Free energy at 298.15 K (Hartree): -364.821062
Heat capacity at 298.15 K (cal/mol K): 34.782
Atomization energy at 0 K (kcal/mol): -1835.811464986
Atomization energy at 298.15 K (kcal/mol): -1845.7869755591
Atomization enthalpy at 298.15 K (kcal/mol): -1855.862887572
Atomization free energy at 298.15 K (kcal/mol): -1715.161564574