Molecule SMILES: CC1CC1CC#N
Rotational constants A, B, C (GHz): 6.73733, 1.40222, 1.27416
Dipole moment mu (Debye): 4.2444
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 942.6876
Zero-point vibrational energy (Hartree): 0.136654
Internal energy at 0 K (Hartree): -288.648208
Internal energy at 298.15 K (Hartree): -288.640648
Enthalpy at 298.15 K (Hartree): -288.639704
Free energy at 298.15 K (Hartree): -288.680203
Heat capacity at 298.15 K (cal/mol K): 27.03
Atomization energy at 0 K (kcal/mol): -1557.011726322
Atomization energy at 298.15 K (kcal/mol): -1566.4883672401
Atomization enthalpy at 298.15 K (kcal/mol): -1575.379542261
Atomization free energy at 298.15 K (kcal/mol): -1452.721613049