Molecule SMILES: C#CCOc1ccc[nH]1
Rotational constants A, B, C (GHz): 3.9522, 1.04066, 0.9026
Dipole moment mu (Debye): 1.1095
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.1833
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1274.2048
Zero-point vibrational energy (Hartree): 0.124095
Internal energy at 0 K (Hartree): -400.730217
Internal energy at 298.15 K (Hartree): -400.721812
Enthalpy at 298.15 K (Hartree): -400.720868
Free energy at 298.15 K (Hartree): -400.764042
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1664.443777158
Atomization energy at 298.15 K (kcal/mol): -1673.39080048
Atomization enthalpy at 298.15 K (kcal/mol): -1682.280720483
Atomization free energy at 298.15 K (kcal/mol): -1556.162706645