Molecule SMILES: C#Cc1c(cco1)C#N
Rotational constants A, B, C (GHz): 2.00073, 1.92553, 0.9812
Dipole moment mu (Debye): 3.7714
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1090.8732
Zero-point vibrational energy (Hartree): 0.077753
Internal energy at 0 K (Hartree): -398.360514
Internal energy at 298.15 K (Hartree): -398.353119
Enthalpy at 298.15 K (Hartree): -398.352175
Free energy at 298.15 K (Hartree): -398.392655
Heat capacity at 298.15 K (cal/mol K): 27.262
Atomization energy at 0 K (kcal/mol): -1433.1370571591
Atomization energy at 298.15 K (kcal/mol): -1439.1636535951
Atomization enthalpy at 298.15 K (kcal/mol): -1445.681589578
Atomization free energy at 298.15 K (kcal/mol): -1350.5411850341