Molecule SMILES: CC(C#C)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.84194, 1.3002, 1.06578
Dipole moment mu (Debye): 1.6822
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1195.9939
Zero-point vibrational energy (Hartree): 0.170372
Internal energy at 0 K (Hartree): -365.900313
Internal energy at 298.15 K (Hartree): -365.891561
Enthalpy at 298.15 K (Hartree): -365.890617
Free energy at 298.15 K (Hartree): -365.933971
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1907.171160957
Atomization energy at 298.15 K (kcal/mol): -1919.4552771411
Atomization enthalpy at 298.15 K (kcal/mol): -1930.717181164
Atomization free energy at 298.15 K (kcal/mol): -1772.2993965691