Molecule SMILES: C#CC1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.24578, 1.48094, 1.41093
Dipole moment mu (Debye): 1.4969
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 936.3197
Zero-point vibrational energy (Hartree): 0.125361
Internal energy at 0 K (Hartree): -363.48174
Internal energy at 298.15 K (Hartree): -363.475227
Enthalpy at 298.15 K (Hartree): -363.474283
Free energy at 298.15 K (Hartree): -363.512568
Heat capacity at 298.15 K (cal/mol K): 26.803
Atomization energy at 0 K (kcal/mol): -1645.1980761281
Atomization energy at 298.15 K (kcal/mol): -1655.3329739871
Atomization enthalpy at 298.15 K (kcal/mol): -1664.22289399
Atomization free energy at 298.15 K (kcal/mol): -1535.2923848141