Molecule SMILES: C#Cc1cc(oc1N)N
Rotational constants A, B, C (GHz): 3.25439, 1.22564, 0.89554
Dipole moment mu (Debye): 2.5268
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1232.1975
Zero-point vibrational energy (Hartree): 0.112071
Internal energy at 0 K (Hartree): -416.804258
Internal energy at 298.15 K (Hartree): -416.795409
Enthalpy at 298.15 K (Hartree): -416.794465
Free energy at 298.15 K (Hartree): -416.837446
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1562.3009996831
Atomization energy at 298.15 K (kcal/mol): -1570.0802287561
Atomization enthalpy at 298.15 K (kcal/mol): -1578.377152754
Atomization free energy at 298.15 K (kcal/mol): -1459.9975799041