Molecule SMILES: CC12CC(OC=N1)C2O
Rotational constants A, B, C (GHz): 2.38131, 1.83016, 1.65569
Dipole moment mu (Debye): 1.5204
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 934.4007
Zero-point vibrational energy (Hartree): 0.148686
Internal energy at 0 K (Hartree): -439.08411
Internal energy at 298.15 K (Hartree): -439.076444
Enthalpy at 298.15 K (Hartree): -439.075499
Free energy at 298.15 K (Hartree): -439.115615
Heat capacity at 298.15 K (cal/mol K): 30.764
Atomization energy at 0 K (kcal/mol): -1749.4963470181
Atomization energy at 298.15 K (kcal/mol): -1760.68357747
Atomization enthalpy at 298.15 K (kcal/mol): -1770.758861974
Atomization free energy at 298.15 K (kcal/mol): -1626.132470181