Molecule SMILES: CCCC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.93362, 1.3684, 1.05751
Dipole moment mu (Debye): 4.0521
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1179.1512
Zero-point vibrational energy (Hartree): 0.165062
Internal energy at 0 K (Hartree): -327.94124
Internal energy at 298.15 K (Hartree): -327.932412
Enthalpy at 298.15 K (Hartree): -327.931467
Free energy at 298.15 K (Hartree): -327.974852
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1836.701272748
Atomization energy at 298.15 K (kcal/mol): -1848.0485179951
Atomization enthalpy at 298.15 K (kcal/mol): -1858.717426013
Atomization free energy at 298.15 K (kcal/mol): -1710.9277613511