Molecule SMILES: CC1C(O)C2(CN2)C1O
Rotational constants A, B, C (GHz): 2.58774, 1.38676, 1.25571
Dipole moment mu (Debye): 2.4306
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1119.7621
Zero-point vibrational energy (Hartree): 0.17041
Internal energy at 0 K (Hartree): -440.237382
Internal energy at 298.15 K (Hartree): -440.228227
Enthalpy at 298.15 K (Hartree): -440.227283
Free energy at 298.15 K (Hartree): -440.270787
Heat capacity at 298.15 K (cal/mol K): 35.153
Atomization energy at 0 K (kcal/mol): -1845.3332865521
Atomization energy at 298.15 K (kcal/mol): -1857.363261591
Atomization enthalpy at 298.15 K (kcal/mol): -1868.625165614
Atomization free energy at 298.15 K (kcal/mol): -1709.790715043