Molecule SMILES: C#CCc1cocc1N
Rotational constants A, B, C (GHz): 3.1105, 1.23537, 0.97475
Dipole moment mu (Debye): 1.1979
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.1955
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1187.8286
Zero-point vibrational energy (Hartree): 0.12427
Internal energy at 0 K (Hartree): -400.734294
Internal energy at 298.15 K (Hartree): -400.725823
Enthalpy at 298.15 K (Hartree): -400.724879
Free energy at 298.15 K (Hartree): -400.767473
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1667.002131351
Atomization energy at 298.15 K (kcal/mol): -1675.907739079
Atomization enthalpy at 298.15 K (kcal/mol): -1684.797659082
Atomization free energy at 298.15 K (kcal/mol): -1558.315690024