Molecule SMILES: C#CC1CC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.49508, 0.95372, 0.87203
Dipole moment mu (Debye): 3.6065
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1301.791
Zero-point vibrational energy (Hartree): 0.124514
Internal energy at 0 K (Hartree): -363.602068
Internal energy at 298.15 K (Hartree): -363.59382
Enthalpy at 298.15 K (Hartree): -363.592876
Free energy at 298.15 K (Hartree): -363.635411
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1720.70497908
Atomization energy at 298.15 K (kcal/mol): -1729.7511488241
Atomization enthalpy at 298.15 K (kcal/mol): -1738.641068827
Atomization free energy at 298.15 K (kcal/mol): -1612.377472901