Molecule SMILES: CC12NC3C1C3(O)C2=O
Rotational constants A, B, C (GHz): 2.68879, 1.7798, 1.30269
Dipole moment mu (Debye): 3.7725
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 978.3791
Zero-point vibrational energy (Hartree): 0.122875
Internal energy at 0 K (Hartree): -437.824701
Internal energy at 298.15 K (Hartree): -437.816618
Enthalpy at 298.15 K (Hartree): -437.815674
Free energy at 298.15 K (Hartree): -437.856893
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1587.057484751
Atomization energy at 298.15 K (kcal/mol): -1596.2059384621
Atomization enthalpy at 298.15 K (kcal/mol): -1605.095858465
Atomization free energy at 298.15 K (kcal/mol): -1477.495668369