Molecule SMILES: C1CC1C#CCC#N
Rotational constants A, B, C (GHz): 6.07974, 0.8046, 0.74599
Dipole moment mu (Debye): 4.1235
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1473.8211
Zero-point vibrational energy (Hartree): 0.118404
Internal energy at 0 K (Hartree): -325.497853
Internal energy at 298.15 K (Hartree): -325.489573
Enthalpy at 298.15 K (Hartree): -325.488629
Free energy at 298.15 K (Hartree): -325.532395
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1559.157179593
Atomization energy at 298.15 K (kcal/mol): -1567.294088796
Atomization enthalpy at 298.15 K (kcal/mol): -1575.591640303
Atomization free energy at 298.15 K (kcal/mol): -1460.70917511