Molecule SMILES: CCCC1(CC1)CC#N
Rotational constants A, B, C (GHz): 1.79384, 1.21141, 0.83443
Dipole moment mu (Debye): 3.8905
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.32
Electronic spatial extent r2 (Bohr^2): 1481.0498
Zero-point vibrational energy (Hartree): 0.193286
Internal energy at 0 K (Hartree): -367.227261
Internal energy at 298.15 K (Hartree): -367.217128
Enthalpy at 298.15 K (Hartree): -367.216184
Free energy at 298.15 K (Hartree): -367.263185
Heat capacity at 298.15 K (cal/mol K): 37.042
Atomization energy at 0 K (kcal/mol): -2111.9913535751
Atomization energy at 298.15 K (kcal/mol): -2125.1859853181
Atomization enthalpy at 298.15 K (kcal/mol): -2137.633881351
Atomization free energy at 298.15 K (kcal/mol): -1965.1705628091