Molecule SMILES: C#Cc1c(c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 3.44601, 1.28828, 0.93876
Dipole moment mu (Debye): 1.4476
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.1924
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.1817
Electronic spatial extent r2 (Bohr^2): 1154.4972
Zero-point vibrational energy (Hartree): 0.100822
Internal energy at 0 K (Hartree): -432.852534
Internal energy at 298.15 K (Hartree): -432.843682
Enthalpy at 298.15 K (Hartree): -432.842738
Free energy at 298.15 K (Hartree): -432.8857
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1443.990452823
Atomization energy at 298.15 K (kcal/mol): -1450.878619116
Atomization enthalpy at 298.15 K (kcal/mol): -1458.582547109
Atomization free energy at 298.15 K (kcal/mol): -1348.050601813