Molecule SMILES: C#CCc1cc(oc1)N
Rotational constants A, B, C (GHz): 4.04067, 0.9376, 0.81022
Dipole moment mu (Debye): 1.3827
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.1872
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1382.1136
Zero-point vibrational energy (Hartree): 0.123621
Internal energy at 0 K (Hartree): -400.739244
Internal energy at 298.15 K (Hartree): -400.730494
Enthalpy at 298.15 K (Hartree): -400.72955
Free energy at 298.15 K (Hartree): -400.773253
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -1670.108300901
Atomization energy at 298.15 K (kcal/mol): -1678.8388336181
Atomization enthalpy at 298.15 K (kcal/mol): -1687.728753621
Atomization free energy at 298.15 K (kcal/mol): -1561.942692044