Molecule SMILES: CC1(C=CC2CN12)C#C
Rotational constants A, B, C (GHz): 2.81506, 1.48349, 1.36253
Dipole moment mu (Debye): 1.6517
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1038.2214
Zero-point vibrational energy (Hartree): 0.146682
Internal energy at 0 K (Hartree): -364.752126
Internal energy at 298.15 K (Hartree): -364.743936
Enthalpy at 298.15 K (Hartree): -364.742991
Free energy at 298.15 K (Hartree): -364.784307
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1814.525104688
Atomization energy at 298.15 K (kcal/mol): -1825.3847754421
Atomization enthalpy at 298.15 K (kcal/mol): -1835.460059946
Atomization free energy at 298.15 K (kcal/mol): -1692.0974712791