Molecule SMILES: CC12NC3C1C2OC3=O
Rotational constants A, B, C (GHz): 4.13513, 1.41898, 1.28638
Dipole moment mu (Debye): 5.4277
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 991.2556
Zero-point vibrational energy (Hartree): 0.125544
Internal energy at 0 K (Hartree): -437.868951
Internal energy at 298.15 K (Hartree): -437.861964
Enthalpy at 298.15 K (Hartree): -437.86102
Free energy at 298.15 K (Hartree): -437.900137
Heat capacity at 298.15 K (cal/mol K): 27.776
Atomization energy at 0 K (kcal/mol): -1614.824758001
Atomization energy at 298.15 K (kcal/mol): -1624.6609615761
Atomization enthalpy at 298.15 K (kcal/mol): -1633.550881579
Atomization free energy at 298.15 K (kcal/mol): -1504.631667565