Molecule SMILES: CC1C2CN3C2C13C#C
Rotational constants A, B, C (GHz): 2.7429, 1.61605, 1.23234
Dipole moment mu (Debye): 2.1138
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1055.2915
Zero-point vibrational energy (Hartree): 0.147066
Internal energy at 0 K (Hartree): -364.712522
Internal energy at 298.15 K (Hartree): -364.704568
Enthalpy at 298.15 K (Hartree): -364.703623
Free energy at 298.15 K (Hartree): -364.74466
Heat capacity at 298.15 K (cal/mol K): 31.493
Atomization energy at 0 K (kcal/mol): -1789.673238252
Atomization energy at 298.15 K (kcal/mol): -1800.68100113
Atomization enthalpy at 298.15 K (kcal/mol): -1810.756285634
Atomization free energy at 298.15 K (kcal/mol): -1667.2186219561