Molecule SMILES: OC(C#C)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.02566, 1.41082, 1.25101
Dipole moment mu (Debye): 0.2282
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1116.7724
Zero-point vibrational energy (Hartree): 0.120947
Internal energy at 0 K (Hartree): -400.636107
Internal energy at 298.15 K (Hartree): -400.626703
Enthalpy at 298.15 K (Hartree): -400.625759
Free energy at 298.15 K (Hartree): -400.670283
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -1605.388905168
Atomization energy at 298.15 K (kcal/mol): -1613.7090469991
Atomization enthalpy at 298.15 K (kcal/mol): -1622.598967002
Atomization free energy at 298.15 K (kcal/mol): -1497.328090314