Molecule SMILES: C#Cc1c(cc([nH]1)O)N
Rotational constants A, B, C (GHz): 2.9427, 1.27691, 0.89156
Dipole moment mu (Debye): 2.0929
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.1665
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1223.2614
Zero-point vibrational energy (Hartree): 0.111991
Internal energy at 0 K (Hartree): -416.809975
Internal energy at 298.15 K (Hartree): -416.800909
Enthalpy at 298.15 K (Hartree): -416.799965
Free energy at 298.15 K (Hartree): -416.843142
Heat capacity at 298.15 K (cal/mol K): 34.111
Atomization energy at 0 K (kcal/mol): -1565.888468636
Atomization energy at 298.15 K (kcal/mol): -1573.531528256
Atomization enthalpy at 298.15 K (kcal/mol): -1581.828452254
Atomization free energy at 298.15 K (kcal/mol): -1463.571871168