Molecule SMILES: CC12CC1C(O2)C(N)=O
Rotational constants A, B, C (GHz): 3.15332, 1.25926, 1.06733
Dipole moment mu (Debye): 3.113
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1166.2921
Zero-point vibrational energy (Hartree): 0.146615
Internal energy at 0 K (Hartree): -439.08594
Internal energy at 298.15 K (Hartree): -439.077137
Enthalpy at 298.15 K (Hartree): -439.076193
Free energy at 298.15 K (Hartree): -439.119581
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1750.6446884881
Atomization energy at 298.15 K (kcal/mol): -1761.118441207
Atomization enthalpy at 298.15 K (kcal/mol): -1771.19435322
Atomization free energy at 298.15 K (kcal/mol): -1628.621170875