Molecule SMILES: CC1C(O)C(C)C11CN1
Rotational constants A, B, C (GHz): 1.91966, 1.78849, 1.14375
Dipole moment mu (Debye): 1.1419
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1173.1387
Zero-point vibrational energy (Hartree): 0.193364
Internal energy at 0 K (Hartree): -404.313422
Internal energy at 298.15 K (Hartree): -404.303748
Enthalpy at 298.15 K (Hartree): -404.302803
Free energy at 298.15 K (Hartree): -404.347403
Heat capacity at 298.15 K (cal/mol K): 37.013
Atomization energy at 0 K (kcal/mol): -2029.3823037611
Atomization energy at 298.15 K (kcal/mol): -2042.864334626
Atomization enthalpy at 298.15 K (kcal/mol): -2055.31160315
Atomization free energy at 298.15 K (kcal/mol): -1881.086239336