Molecule SMILES: Cc1cc(on1)CC#C
Rotational constants A, B, C (GHz): 4.01645, 0.97602, 0.79287
Dipole moment mu (Debye): 2.598
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1394.4362
Zero-point vibrational energy (Hartree): 0.122618
Internal energy at 0 K (Hartree): -400.721527
Internal energy at 298.15 K (Hartree): -400.712795
Enthalpy at 298.15 K (Hartree): -400.711851
Free energy at 298.15 K (Hartree): -400.755802
Heat capacity at 298.15 K (cal/mol K): 31.497
Atomization energy at 0 K (kcal/mol): -1658.990723948
Atomization energy at 298.15 K (kcal/mol): -1667.732551827
Atomization enthalpy at 298.15 K (kcal/mol): -1676.62247183
Atomization free energy at 298.15 K (kcal/mol): -1550.992032485