Molecule SMILES: Cc1cc(oc1C#C)N
Rotational constants A, B, C (GHz): 2.75313, 1.33584, 0.9053
Dipole moment mu (Debye): 2.4005
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1244.4802
Zero-point vibrational energy (Hartree): 0.122982
Internal energy at 0 K (Hartree): -400.756703
Internal energy at 298.15 K (Hartree): -400.747685
Enthalpy at 298.15 K (Hartree): -400.74674
Free energy at 298.15 K (Hartree): -400.790109
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1681.0639805321
Atomization energy at 298.15 K (kcal/mol): -1689.626340837
Atomization enthalpy at 298.15 K (kcal/mol): -1698.515633331
Atomization free energy at 298.15 K (kcal/mol): -1572.519983748