Molecule SMILES: CCC1CC(CC#N)C1
Rotational constants A, B, C (GHz): 5.46857, 0.6591, 0.62323
Dipole moment mu (Debye): 4.16
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.297
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1823.9293
Zero-point vibrational energy (Hartree): 0.194117
Internal energy at 0 K (Hartree): -367.231346
Internal energy at 298.15 K (Hartree): -367.221561
Enthalpy at 298.15 K (Hartree): -367.220617
Free energy at 298.15 K (Hartree): -367.266866
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -2114.55472784
Atomization energy at 298.15 K (kcal/mol): -2127.9677327151
Atomization enthalpy at 298.15 K (kcal/mol): -2140.415628748
Atomization free energy at 298.15 K (kcal/mol): -1967.4804234381