Molecule SMILES: CC12CN3C1C(C#C)C23
Rotational constants A, B, C (GHz): 3.25955, 1.47599, 1.16398
Dipole moment mu (Debye): 1.6782
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1074.4104
Zero-point vibrational energy (Hartree): 0.146591
Internal energy at 0 K (Hartree): -364.68257
Internal energy at 298.15 K (Hartree): -364.674651
Enthalpy at 298.15 K (Hartree): -364.673707
Free energy at 298.15 K (Hartree): -364.714631
Heat capacity at 298.15 K (cal/mol K): 31.403
Atomization energy at 0 K (kcal/mol): -1770.878088684
Atomization energy at 298.15 K (kcal/mol): -1781.907814377
Atomization enthalpy at 298.15 K (kcal/mol): -1791.98372639
Atomization free energy at 298.15 K (kcal/mol): -1648.375154195