Molecule SMILES: C#CC(CC#N)C1CC1
Rotational constants A, B, C (GHz): 2.49176, 1.0796, 0.80661
Dipole moment mu (Debye): 4.3214
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1408.8789
Zero-point vibrational energy (Hartree): 0.145979
Internal energy at 0 K (Hartree): -364.779625
Internal energy at 298.15 K (Hartree): -364.770181
Enthalpy at 298.15 K (Hartree): -364.769237
Free energy at 298.15 K (Hartree): -364.814581
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1831.7809746791
Atomization energy at 298.15 K (kcal/mol): -1841.853749147
Atomization enthalpy at 298.15 K (kcal/mol): -1851.92966116
Atomization free energy at 298.15 K (kcal/mol): -1711.094678745