Molecule SMILES: C#CCCC1CC1C#N
Rotational constants A, B, C (GHz): 3.16639, 0.79128, 0.67115
Dipole moment mu (Debye): 4.2458
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1631.6482
Zero-point vibrational energy (Hartree): 0.146323
Internal energy at 0 K (Hartree): -364.78489
Internal energy at 298.15 K (Hartree): -364.775479
Enthalpy at 298.15 K (Hartree): -364.774535
Free energy at 298.15 K (Hartree): -364.82004
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1835.0848095641
Atomization energy at 298.15 K (kcal/mol): -1845.1782918291
Atomization enthalpy at 298.15 K (kcal/mol): -1855.254203842
Atomization free energy at 298.15 K (kcal/mol): -1714.5202503761