Molecule SMILES: N#CC1=CC2CN3C2C13
Rotational constants A, B, C (GHz): 4.30714, 1.30806, 1.19038
Dipole moment mu (Debye): 4.7411
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1020.7325
Zero-point vibrational energy (Hartree): 0.11523
Internal energy at 0 K (Hartree): -379.63819
Internal energy at 298.15 K (Hartree): -379.631717
Enthalpy at 298.15 K (Hartree): -379.630773
Free energy at 298.15 K (Hartree): -379.669088
Heat capacity at 298.15 K (cal/mol K): 25.857
Atomization energy at 0 K (kcal/mol): -1594.767687834
Atomization energy at 298.15 K (kcal/mol): -1604.0385058
Atomization enthalpy at 298.15 K (kcal/mol): -1612.335429798
Atomization free energy at 298.15 K (kcal/mol): -1491.283296117