Molecule SMILES: C#CCc1cnon1
Rotational constants A, B, C (GHz): 6.10277, 1.31629, 1.13638
Dipole moment mu (Debye): 3.3504
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 971.0946
Zero-point vibrational energy (Hartree): 0.083062
Internal energy at 0 K (Hartree): -377.44527
Internal energy at 298.15 K (Hartree): -377.438374
Enthalpy at 298.15 K (Hartree): -377.43743
Free energy at 298.15 K (Hartree): -377.477459
Heat capacity at 298.15 K (cal/mol K): 24.454
Atomization energy at 0 K (kcal/mol): -1241.223469653
Atomization energy at 298.15 K (kcal/mol): -1247.5619380621
Atomization enthalpy at 298.15 K (kcal/mol): -1254.080501554
Atomization free energy at 298.15 K (kcal/mol): -1160.7912485601