Molecule SMILES: C#Cc1cc(oc1O)N
Rotational constants A, B, C (GHz): 3.1778, 1.23774, 0.89509
Dipole moment mu (Debye): 3.0933
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1216.3129
Zero-point vibrational energy (Hartree): 0.099496
Internal energy at 0 K (Hartree): -436.678416
Internal energy at 298.15 K (Hartree): -436.669772
Enthalpy at 298.15 K (Hartree): -436.668828
Free energy at 298.15 K (Hartree): -436.711468
Heat capacity at 298.15 K (cal/mol K): 32.177
Atomization energy at 0 K (kcal/mol): -1495.6049506001
Atomization energy at 298.15 K (kcal/mol): -1502.6242662741
Atomization enthalpy at 298.15 K (kcal/mol): -1510.328194267
Atomization free energy at 298.15 K (kcal/mol): -1399.9537537301