Molecule SMILES: C#Cc1c(c[nH]c1O)N
Rotational constants A, B, C (GHz): 2.02154, 1.89775, 0.98002
Dipole moment mu (Debye): 1.4971
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.1738
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1128.9114
Zero-point vibrational energy (Hartree): 0.112202
Internal energy at 0 K (Hartree): -416.808986
Internal energy at 298.15 K (Hartree): -416.799989
Enthalpy at 298.15 K (Hartree): -416.799045
Free energy at 298.15 K (Hartree): -416.842093
Heat capacity at 298.15 K (cal/mol K): 34.002
Atomization energy at 0 K (kcal/mol): -1565.267862235
Atomization energy at 298.15 K (kcal/mol): -1572.954219976
Atomization enthalpy at 298.15 K (kcal/mol): -1581.251143974
Atomization free energy at 298.15 K (kcal/mol): -1462.913614227