Molecule SMILES: C#Cc1cc(oc1)N
Rotational constants A, B, C (GHz): 7.28525, 1.27375, 1.08556
Dipole moment mu (Debye): 2.1011
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1015.7922
Zero-point vibrational energy (Hartree): 0.095463
Internal energy at 0 K (Hartree): -361.457481
Internal energy at 298.15 K (Hartree): -361.450171
Enthalpy at 298.15 K (Hartree): -361.449226
Free energy at 298.15 K (Hartree): -361.488745
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1397.490153396
Atomization energy at 298.15 K (kcal/mol): -1404.4580133321
Atomization enthalpy at 298.15 K (kcal/mol): -1411.56894532
Atomization free energy at 298.15 K (kcal/mol): -1310.100112511