Molecule SMILES: C#Cc1cc([nH]c1O)N
Rotational constants A, B, C (GHz): 3.28148, 1.20821, 0.88657
Dipole moment mu (Debye): 1.5118
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.1775
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1237.3152
Zero-point vibrational energy (Hartree): 0.11227
Internal energy at 0 K (Hartree): -416.809429
Internal energy at 298.15 K (Hartree): -416.800484
Enthalpy at 298.15 K (Hartree): -416.79954
Free energy at 298.15 K (Hartree): -416.842849
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1565.5458487221
Atomization energy at 298.15 K (kcal/mol): -1573.2648369311
Atomization enthalpy at 298.15 K (kcal/mol): -1581.561760929
Atomization free energy at 298.15 K (kcal/mol): -1463.388011031