Molecule SMILES: CCC1C2CC1C2C#N
Rotational constants A, B, C (GHz): 2.62005, 1.20049, 0.9492
Dipole moment mu (Debye): 4.155
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.3036
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.3294
Electronic spatial extent r2 (Bohr^2): 1301.8665
Zero-point vibrational energy (Hartree): 0.171982
Internal energy at 0 K (Hartree): -365.981365
Internal energy at 298.15 K (Hartree): -365.972906
Enthalpy at 298.15 K (Hartree): -365.971962
Free energy at 298.15 K (Hartree): -366.014803
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1958.032020425
Atomization energy at 298.15 K (kcal/mol): -1970.4999967461
Atomization enthalpy at 298.15 K (kcal/mol): -1981.761900769
Atomization free energy at 298.15 K (kcal/mol): -1823.022204057