Molecule SMILES: C#CC1CCCC1C#N
Rotational constants A, B, C (GHz): 2.17579, 1.54846, 1.09851
Dipole moment mu (Debye): 4.0116
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1148.2845
Zero-point vibrational energy (Hartree): 0.148321
Internal energy at 0 K (Hartree): -364.810432
Internal energy at 298.15 K (Hartree): -364.801639
Enthalpy at 298.15 K (Hartree): -364.800694
Free energy at 298.15 K (Hartree): -364.844687
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1851.1126444421
Atomization energy at 298.15 K (kcal/mol): -1861.5939272691
Atomization enthalpy at 298.15 K (kcal/mol): -1871.669211773
Atomization free energy at 298.15 K (kcal/mol): -1729.9864646991