Molecule SMILES: CC#Cc1cc(oc1)N
Rotational constants A, B, C (GHz): 6.73245, 0.71791, 0.65188
Dipole moment mu (Debye): 1.5478
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1682.0129
Zero-point vibrational energy (Hartree): 0.12381
Internal energy at 0 K (Hartree): -400.757628
Internal energy at 298.15 K (Hartree): -400.748415
Enthalpy at 298.15 K (Hartree): -400.747471
Free energy at 298.15 K (Hartree): -400.793721
Heat capacity at 298.15 K (cal/mol K): 32.569
Atomization energy at 0 K (kcal/mol): -1681.6444263571
Atomization energy at 298.15 K (kcal/mol): -1690.0844224071
Atomization enthalpy at 298.15 K (kcal/mol): -1698.97434241
Atomization free energy at 298.15 K (kcal/mol): -1574.7865462561