Molecule SMILES: CCC1CCC1CC#N
Rotational constants A, B, C (GHz): 3.40169, 0.85416, 0.73271
Dipole moment mu (Debye): 4.2808
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.3001
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 1589.9089
Zero-point vibrational energy (Hartree): 0.194315
Internal energy at 0 K (Hartree): -367.227658
Internal energy at 298.15 K (Hartree): -367.217906
Enthalpy at 298.15 K (Hartree): -367.216962
Free energy at 298.15 K (Hartree): -367.262841
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -2112.2404746481
Atomization energy at 298.15 K (kcal/mol): -2125.6741873201
Atomization enthalpy at 298.15 K (kcal/mol): -2138.122083353
Atomization free energy at 298.15 K (kcal/mol): -1964.9546997131