Molecule SMILES: OC1(CCC1C#C)C#N
Rotational constants A, B, C (GHz): 2.35692, 1.37028, 1.11055
Dipole moment mu (Debye): 3.4312
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1137.1521
Zero-point vibrational energy (Hartree): 0.122295
Internal energy at 0 K (Hartree): -400.709872
Internal energy at 298.15 K (Hartree): -400.700938
Enthalpy at 298.15 K (Hartree): -400.699994
Free energy at 298.15 K (Hartree): -400.743417
Heat capacity at 298.15 K (cal/mol K): 33.204
Atomization energy at 0 K (kcal/mol): -1651.6771065531
Atomization energy at 298.15 K (kcal/mol): -1660.2921776141
Atomization enthalpy at 298.15 K (kcal/mol): -1669.182097617
Atomization free energy at 298.15 K (kcal/mol): -1543.2203335201