Molecule SMILES: C#CC1CC23CC(C2)N13
Rotational constants A, B, C (GHz): 3.6339, 1.41596, 1.26279
Dipole moment mu (Debye): 1.1472
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1037.5805
Zero-point vibrational energy (Hartree): 0.147145
Internal energy at 0 K (Hartree): -364.638107
Internal energy at 298.15 K (Hartree): -364.630729
Enthalpy at 298.15 K (Hartree): -364.629785
Free energy at 298.15 K (Hartree): -364.669499
Heat capacity at 298.15 K (cal/mol K): 30.571
Atomization energy at 0 K (kcal/mol): -1742.9771560171
Atomization energy at 298.15 K (kcal/mol): -1754.3463640791
Atomization enthalpy at 298.15 K (kcal/mol): -1764.422276092
Atomization free energy at 298.15 K (kcal/mol): -1620.054418007