Molecule SMILES: C#CCc1ccon1
Rotational constants A, B, C (GHz): 6.04094, 1.29705, 1.13409
Dipole moment mu (Debye): 2.5771
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 993.0118
Zero-point vibrational energy (Hartree): 0.095161
Internal energy at 0 K (Hartree): -361.421908
Internal energy at 298.15 K (Hartree): -361.414905
Enthalpy at 298.15 K (Hartree): -361.413961
Free energy at 298.15 K (Hartree): -361.45398
Heat capacity at 298.15 K (cal/mol K): 25.404
Atomization energy at 0 K (kcal/mol): -1375.167775739
Atomization energy at 298.15 K (kcal/mol): -1382.328280938
Atomization enthalpy at 298.15 K (kcal/mol): -1389.439840435
Atomization free energy at 298.15 K (kcal/mol): -1288.2847621261