Molecule SMILES: CCCC1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.16366, 1.05767, 0.87074
Dipole moment mu (Debye): 4.0499
Isotropic polarizability alpha (Bohr^3): 87
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1482.2862
Zero-point vibrational energy (Hartree): 0.193344
Internal energy at 0 K (Hartree): -367.231418
Internal energy at 298.15 K (Hartree): -367.22107
Enthalpy at 298.15 K (Hartree): -367.220126
Free energy at 298.15 K (Hartree): -367.267262
Heat capacity at 298.15 K (cal/mol K): 37.312
Atomization energy at 0 K (kcal/mol): -2114.5999084881
Atomization energy at 298.15 K (kcal/mol): -2127.6596257961
Atomization enthalpy at 298.15 K (kcal/mol): -2140.107521829
Atomization free energy at 298.15 K (kcal/mol): -1967.7289170021