Molecule SMILES: CC12CN1C(C=C2)C#C
Rotational constants A, B, C (GHz): 3.11589, 1.24678, 1.19355
Dipole moment mu (Debye): 1.6939
Isotropic polarizability alpha (Bohr^3): 83.43
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1138.3205
Zero-point vibrational energy (Hartree): 0.14651
Internal energy at 0 K (Hartree): -364.75746
Internal energy at 298.15 K (Hartree): -364.749131
Enthalpy at 298.15 K (Hartree): -364.748187
Free energy at 298.15 K (Hartree): -364.790068
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1817.872237694
Atomization energy at 298.15 K (kcal/mol): -1828.644684697
Atomization enthalpy at 298.15 K (kcal/mol): -1838.72059671
Atomization free energy at 298.15 K (kcal/mol): -1695.712550628