Molecule SMILES: C1C2C3OC3C3(CN3)C12
Rotational constants A, B, C (GHz): 2.8968, 1.75848, 1.39345
Dipole moment mu (Debye): 2.3973
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 965.1419
Zero-point vibrational energy (Hartree): 0.14968
Internal energy at 0 K (Hartree): -401.889715
Internal energy at 298.15 K (Hartree): -401.882838
Enthalpy at 298.15 K (Hartree): -401.881894
Free energy at 298.15 K (Hartree): -401.920782
Heat capacity at 298.15 K (cal/mol K): 28.463
Atomization energy at 0 K (kcal/mol): -1764.1875877261
Atomization energy at 298.15 K (kcal/mol): -1775.870550288
Atomization enthalpy at 298.15 K (kcal/mol): -1785.946462301
Atomization free energy at 298.15 K (kcal/mol): -1640.804885619