Molecule SMILES: Cc1c(nn(n1)C)C#C
Rotational constants A, B, C (GHz): 2.9698, 1.32015, 0.92454
Dipole moment mu (Debye): 0.8066
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1235.3927
Zero-point vibrational energy (Hartree): 0.123446
Internal energy at 0 K (Hartree): -396.916742
Internal energy at 298.15 K (Hartree): -396.907574
Enthalpy at 298.15 K (Hartree): -396.90663
Free energy at 298.15 K (Hartree): -396.951891
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1620.614783544
Atomization energy at 298.15 K (kcal/mol): -1629.08238999
Atomization enthalpy at 298.15 K (kcal/mol): -1637.972309993
Atomization free energy at 298.15 K (kcal/mol): -1512.804344781