Molecule SMILES: C#Cc1cc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.75074, 1.11507, 0.86451
Dipole moment mu (Debye): 1.4558
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.1887
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1270.7097
Zero-point vibrational energy (Hartree): 0.112504
Internal energy at 0 K (Hartree): -416.797814
Internal energy at 298.15 K (Hartree): -416.789157
Enthalpy at 298.15 K (Hartree): -416.788213
Free energy at 298.15 K (Hartree): -416.830716
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1558.257331687
Atomization energy at 298.15 K (kcal/mol): -1566.157042488
Atomization enthalpy at 298.15 K (kcal/mol): -1574.453966486
Atomization free energy at 298.15 K (kcal/mol): -1455.774444334