Molecule SMILES: C#CCC1CC1CC#N
Rotational constants A, B, C (GHz): 5.76773, 0.65774, 0.63446
Dipole moment mu (Debye): 3.6115
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1715.4056
Zero-point vibrational energy (Hartree): 0.146124
Internal energy at 0 K (Hartree): -364.779571
Internal energy at 298.15 K (Hartree): -364.770084
Enthalpy at 298.15 K (Hartree): -364.76914
Free energy at 298.15 K (Hartree): -364.81496
Heat capacity at 298.15 K (cal/mol K): 34.166
Atomization energy at 0 K (kcal/mol): -1831.747089193
Atomization energy at 298.15 K (kcal/mol): -1841.7928807741
Atomization enthalpy at 298.15 K (kcal/mol): -1851.868792787
Atomization free energy at 298.15 K (kcal/mol): -1711.3325046561