Molecule SMILES: OC1C2C3(CN3)CC12O
Rotational constants A, B, C (GHz): 2.71391, 1.49328, 1.16636
Dipole moment mu (Debye): 1.0678
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1079.5928
Zero-point vibrational energy (Hartree): 0.146854
Internal energy at 0 K (Hartree): -439.011336
Internal energy at 298.15 K (Hartree): -439.002879
Enthalpy at 298.15 K (Hartree): -439.001935
Free energy at 298.15 K (Hartree): -439.043966
Heat capacity at 298.15 K (cal/mol K): 33.02
Atomization energy at 0 K (kcal/mol): -1703.830007052
Atomization energy at 298.15 K (kcal/mol): -1714.520877885
Atomization enthalpy at 298.15 K (kcal/mol): -1724.596789898
Atomization free energy at 298.15 K (kcal/mol): -1581.17207784