Molecule SMILES: COC1(C)CNC1C#N
Rotational constants A, B, C (GHz): 2.18588, 1.39421, 1.15672
Dipole moment mu (Debye): 5.7553
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1175.7501
Zero-point vibrational energy (Hartree): 0.157823
Internal energy at 0 K (Hartree): -419.182293
Internal energy at 298.15 K (Hartree): -419.172671
Enthalpy at 298.15 K (Hartree): -419.171727
Free energy at 298.15 K (Hartree): -419.216828
Heat capacity at 298.15 K (cal/mol K): 34.759
Atomization energy at 0 K (kcal/mol): -1798.8361246701
Atomization energy at 298.15 K (kcal/mol): -1809.684500262
Atomization enthalpy at 298.15 K (kcal/mol): -1820.35340828
Atomization free energy at 298.15 K (kcal/mol): -1670.63603597