Molecule SMILES: Cc1[nH]c(c(n1)N)C#C
Rotational constants A, B, C (GHz): 2.98221, 1.28161, 0.90223
Dipole moment mu (Debye): 2.0793
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.1795
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1251.7632
Zero-point vibrational energy (Hartree): 0.124039
Internal energy at 0 K (Hartree): -396.95348
Internal energy at 298.15 K (Hartree): -396.944217
Enthalpy at 298.15 K (Hartree): -396.943273
Free energy at 298.15 K (Hartree): -396.988587
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1643.668209186
Atomization energy at 298.15 K (kcal/mol): -1652.076202277
Atomization enthalpy at 298.15 K (kcal/mol): -1660.96612228
Atomization free energy at 298.15 K (kcal/mol): -1535.831415045