Molecule SMILES: C#Cc1cccc(c1)N
Rotational constants A, B, C (GHz): 3.3803, 1.20477, 0.88892
Dipole moment mu (Debye): 2.0613
Isotropic polarizability alpha (Bohr^3): 91.67
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1250.6023
Zero-point vibrational energy (Hartree): 0.125737
Internal energy at 0 K (Hartree): -363.652226
Internal energy at 298.15 K (Hartree): -363.644316
Enthalpy at 298.15 K (Hartree): -363.643372
Free energy at 298.15 K (Hartree): -363.684277
Heat capacity at 298.15 K (cal/mol K): 31.419
Atomization energy at 0 K (kcal/mol): -1752.179575502
Atomization energy at 298.15 K (kcal/mol): -1761.4378432881
Atomization enthalpy at 298.15 K (kcal/mol): -1770.327763291
Atomization free energy at 298.15 K (kcal/mol): -1643.041327695