Molecule SMILES: OC12CCC1CC2C#N
Rotational constants A, B, C (GHz): 2.47106, 1.40356, 1.29054
Dipole moment mu (Debye): 3.0919
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1077.3359
Zero-point vibrational energy (Hartree): 0.147841
Internal energy at 0 K (Hartree): -401.939832
Internal energy at 298.15 K (Hartree): -401.931505
Enthalpy at 298.15 K (Hartree): -401.93056
Free energy at 298.15 K (Hartree): -401.972968
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1795.6364562791
Atomization energy at 298.15 K (kcal/mol): -1806.4095307911
Atomization enthalpy at 298.15 K (kcal/mol): -1816.484815295
Atomization free energy at 298.15 K (kcal/mol): -1673.552070293