Molecule SMILES: C1CC(O1)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.94567, 1.14886, 1.08825
Dipole moment mu (Debye): 2.5123
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1187.8576
Zero-point vibrational energy (Hartree): 0.172767
Internal energy at 0 K (Hartree): -403.04306
Internal energy at 298.15 K (Hartree): -403.035308
Enthalpy at 298.15 K (Hartree): -403.034364
Free energy at 298.15 K (Hartree): -403.076306
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1860.0703354171
Atomization energy at 298.15 K (kcal/mol): -1872.981333092
Atomization enthalpy at 298.15 K (kcal/mol): -1884.243237115
Atomization free energy at 298.15 K (kcal/mol): -1724.684013649