Molecule SMILES: Cc1c(oc(n1)C#C)N
Rotational constants A, B, C (GHz): 3.59822, 1.1635, 0.88493
Dipole moment mu (Debye): 3.1251
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.174
Electronic spatial extent r2 (Bohr^2): 1259.3618
Zero-point vibrational energy (Hartree): 0.111349
Internal energy at 0 K (Hartree): -416.812599
Internal energy at 298.15 K (Hartree): -416.803682
Enthalpy at 298.15 K (Hartree): -416.802738
Free energy at 298.15 K (Hartree): -416.846388
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1567.535052252
Atomization energy at 298.15 K (kcal/mol): -1575.271610713
Atomization enthalpy at 298.15 K (kcal/mol): -1583.568534711
Atomization free energy at 298.15 K (kcal/mol): -1465.608765382