Molecule SMILES: C#CCCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.95402, 0.91058, 0.76269
Dipole moment mu (Debye): 3.8903
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1490.2277
Zero-point vibrational energy (Hartree): 0.146086
Internal energy at 0 K (Hartree): -364.785474
Internal energy at 298.15 K (Hartree): -364.776059
Enthalpy at 298.15 K (Hartree): -364.775115
Free energy at 298.15 K (Hartree): -364.820275
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1835.4512748201
Atomization energy at 298.15 K (kcal/mol): -1845.5422470491
Atomization enthalpy at 298.15 K (kcal/mol): -1855.618159062
Atomization free energy at 298.15 K (kcal/mol): -1714.6677149911