Molecule SMILES: OC12CC(OC1)C21CN1
Rotational constants A, B, C (GHz): 2.3848, 1.87005, 1.50794
Dipole moment mu (Debye): 2.3683
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 949.7514
Zero-point vibrational energy (Hartree): 0.148492
Internal energy at 0 K (Hartree): -439.020306
Internal energy at 298.15 K (Hartree): -439.012681
Enthalpy at 298.15 K (Hartree): -439.011737
Free energy at 298.15 K (Hartree): -439.051945
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1709.4587627821
Atomization energy at 298.15 K (kcal/mol): -1720.671721103
Atomization enthalpy at 298.15 K (kcal/mol): -1730.747633116
Atomization free energy at 298.15 K (kcal/mol): -1586.178972151