Molecule SMILES: C1CC=C(C1)C#CC#N
Rotational constants A, B, C (GHz): 7.18504, 0.6449, 0.59965
Dipole moment mu (Debye): 5.9754
Isotropic polarizability alpha (Bohr^3): 98.84
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 1768.6989
Zero-point vibrational energy (Hartree): 0.125701
Internal energy at 0 K (Hartree): -363.627094
Internal energy at 298.15 K (Hartree): -363.618851
Enthalpy at 298.15 K (Hartree): -363.617907
Free energy at 298.15 K (Hartree): -363.660749
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1736.409019314
Atomization energy at 298.15 K (kcal/mol): -1745.4583266031
Atomization enthalpy at 298.15 K (kcal/mol): -1754.348246606
Atomization free energy at 298.15 K (kcal/mol): -1628.277295943