Molecule SMILES: CC1C(O)C2(CN12)C=O
Rotational constants A, B, C (GHz): 2.94675, 1.31498, 1.09768
Dipole moment mu (Debye): 1.739
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1142.3998
Zero-point vibrational energy (Hartree): 0.145882
Internal energy at 0 K (Hartree): -439.048484
Internal energy at 298.15 K (Hartree): -439.039488
Enthalpy at 298.15 K (Hartree): -439.038544
Free energy at 298.15 K (Hartree): -439.08212
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -1727.140711384
Atomization energy at 298.15 K (kcal/mol): -1737.493354866
Atomization enthalpy at 298.15 K (kcal/mol): -1747.569266879
Atomization free energy at 298.15 K (kcal/mol): -1605.114056226