Molecule SMILES: C#CC1C=CC2CN12
Rotational constants A, B, C (GHz): 4.25533, 1.89357, 1.53599
Dipole moment mu (Debye): 1.5216
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 828.7534
Zero-point vibrational energy (Hartree): 0.119243
Internal energy at 0 K (Hartree): -325.461672
Internal energy at 298.15 K (Hartree): -325.454964
Enthalpy at 298.15 K (Hartree): -325.45402
Free energy at 298.15 K (Hartree): -325.492347
Heat capacity at 298.15 K (cal/mol K): 26.386
Atomization energy at 0 K (kcal/mol): -1536.4532764641
Atomization energy at 298.15 K (kcal/mol): -1545.5766298151
Atomization enthalpy at 298.15 K (kcal/mol): -1553.874181322
Atomization free energy at 298.15 K (kcal/mol): -1435.5786946781