Molecule SMILES: CCC1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 5.05614, 0.89784, 0.83144
Dipole moment mu (Debye): 4.4929
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1398.4072
Zero-point vibrational energy (Hartree): 0.146804
Internal energy at 0 K (Hartree): -401.927399
Internal energy at 298.15 K (Hartree): -401.918741
Enthalpy at 298.15 K (Hartree): -401.917796
Free energy at 298.15 K (Hartree): -401.960953
Heat capacity at 298.15 K (cal/mol K): 32.059
Atomization energy at 0 K (kcal/mol): -1787.834636882
Atomization energy at 298.15 K (kcal/mol): -1798.4000059151
Atomization enthalpy at 298.15 K (kcal/mol): -1808.475290419
Atomization free energy at 298.15 K (kcal/mol): -1666.0125496581