Molecule SMILES: C1CNc2c1oc(=O)o2
Rotational constants A, B, C (GHz): 4.74036, 1.31057, 1.04641
Dipole moment mu (Debye): 5.4862
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1063.4289
Zero-point vibrational energy (Hartree): 0.10359
Internal energy at 0 K (Hartree): -473.851583
Internal energy at 298.15 K (Hartree): -473.844866
Enthalpy at 298.15 K (Hartree): -473.843921
Free energy at 298.15 K (Hartree): -473.882905
Heat capacity at 298.15 K (cal/mol K): 25.501
Atomization energy at 0 K (kcal/mol): -1467.5929488401
Atomization energy at 298.15 K (kcal/mol): -1475.820846848
Atomization enthalpy at 298.15 K (kcal/mol): -1483.524147332
Atomization free energy at 298.15 K (kcal/mol): -1370.600137728