Molecule SMILES: C#Cc1c(cc([nH]1)N)O
Rotational constants A, B, C (GHz): 3.01664, 1.26649, 0.89373
Dipole moment mu (Debye): 2.5731
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.1713
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.186
Electronic spatial extent r2 (Bohr^2): 1226.7182
Zero-point vibrational energy (Hartree): 0.112166
Internal energy at 0 K (Hartree): -416.809565
Internal energy at 298.15 K (Hartree): -416.800587
Enthalpy at 298.15 K (Hartree): -416.799643
Free energy at 298.15 K (Hartree): -416.84272
Heat capacity at 298.15 K (cal/mol K): 33.792
Atomization energy at 0 K (kcal/mol): -1565.6311899461
Atomization energy at 298.15 K (kcal/mol): -1573.329470358
Atomization enthalpy at 298.15 K (kcal/mol): -1581.626394356
Atomization free energy at 298.15 K (kcal/mol): -1463.30706237