Molecule SMILES: C#CC1(CCCC1)C#N
Rotational constants A, B, C (GHz): 2.28162, 1.47456, 1.1793
Dipole moment mu (Debye): 3.8853
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1127.1801
Zero-point vibrational energy (Hartree): 0.147859
Internal energy at 0 K (Hartree): -364.807186
Internal energy at 298.15 K (Hartree): -364.798294
Enthalpy at 298.15 K (Hartree): -364.79735
Free energy at 298.15 K (Hartree): -364.841368
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1849.0757502281
Atomization energy at 298.15 K (kcal/mol): -1859.4949096641
Atomization enthalpy at 298.15 K (kcal/mol): -1869.570821677
Atomization free energy at 298.15 K (kcal/mol): -1727.9037623281