Molecule SMILES: C#CC1C=CCC2CN12
Rotational constants A, B, C (GHz): 3.23547, 1.42689, 1.11791
Dipole moment mu (Debye): 1.6434
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1102.1426
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -364.752997
Internal energy at 298.15 K (Hartree): -364.745083
Enthalpy at 298.15 K (Hartree): -364.744139
Free energy at 298.15 K (Hartree): -364.785471
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1815.0716650271
Atomization energy at 298.15 K (kcal/mol): -1826.1045282651
Atomization enthalpy at 298.15 K (kcal/mol): -1836.180440278
Atomization free energy at 298.15 K (kcal/mol): -1692.827891755