Molecule SMILES: CC1C2C(O)C(=O)CN12
Rotational constants A, B, C (GHz): 2.29589, 1.69522, 1.4523
Dipole moment mu (Debye): 0.8464
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 994.5036
Zero-point vibrational energy (Hartree): 0.147218
Internal energy at 0 K (Hartree): -439.076509
Internal energy at 298.15 K (Hartree): -439.068147
Enthalpy at 298.15 K (Hartree): -439.067203
Free energy at 298.15 K (Hartree): -439.109337
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1744.7266511091
Atomization energy at 298.15 K (kcal/mol): -1755.477135297
Atomization enthalpy at 298.15 K (kcal/mol): -1765.5530473101
Atomization free energy at 298.15 K (kcal/mol): -1622.192968679