Molecule SMILES: CC12CC1OCC2C#N
Rotational constants A, B, C (GHz): 2.39314, 1.58412, 1.17556
Dipole moment mu (Debye): 3.1393
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1085.0086
Zero-point vibrational energy (Hartree): 0.14837
Internal energy at 0 K (Hartree): -401.954283
Internal energy at 298.15 K (Hartree): -401.9461
Enthalpy at 298.15 K (Hartree): -401.945155
Free energy at 298.15 K (Hartree): -401.986925
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1804.704588838
Atomization energy at 298.15 K (kcal/mol): -1815.568024646
Atomization enthalpy at 298.15 K (kcal/mol): -1825.64330915
Atomization free energy at 298.15 K (kcal/mol): -1682.310213406