Molecule SMILES: C#Cc1c(oc(n1)N)N
Rotational constants A, B, C (GHz): 3.1388, 1.30602, 0.9245
Dipole moment mu (Debye): 3.4353
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1183.7471
Zero-point vibrational energy (Hartree): 0.100997
Internal energy at 0 K (Hartree): -432.869456
Internal energy at 298.15 K (Hartree): -432.860924
Enthalpy at 298.15 K (Hartree): -432.859979
Free energy at 298.15 K (Hartree): -432.902235
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1454.609160121
Atomization energy at 298.15 K (kcal/mol): -1461.6981292941
Atomization enthalpy at 298.15 K (kcal/mol): -1469.401429778
Atomization free energy at 298.15 K (kcal/mol): -1358.426463128