Molecule SMILES: CC1C2CC1(O)C21CN1
Rotational constants A, B, C (GHz): 2.76211, 1.41592, 1.27349
Dipole moment mu (Debye): 1.6721
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1105.3159
Zero-point vibrational energy (Hartree): 0.170813
Internal energy at 0 K (Hartree): -403.066723
Internal energy at 298.15 K (Hartree): -403.058212
Enthalpy at 298.15 K (Hartree): -403.057268
Free energy at 298.15 K (Hartree): -403.099217
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1874.9190808841
Atomization energy at 298.15 K (kcal/mol): -1887.3537992281
Atomization enthalpy at 298.15 K (kcal/mol): -1898.615703251
Atomization free energy at 298.15 K (kcal/mol): -1739.0608723481