Molecule SMILES: OC12C3NC3C1CC2=O
Rotational constants A, B, C (GHz): 2.67787, 1.73958, 1.43405
Dipole moment mu (Debye): 3.0191
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 939.2477
Zero-point vibrational energy (Hartree): 0.123479
Internal energy at 0 K (Hartree): -437.822952
Internal energy at 298.15 K (Hartree): -437.815313
Enthalpy at 298.15 K (Hartree): -437.814369
Free energy at 298.15 K (Hartree): -437.855082
Heat capacity at 298.15 K (cal/mol K): 29.662
Atomization energy at 0 K (kcal/mol): -1585.95997151
Atomization energy at 298.15 K (kcal/mol): -1595.3870392171
Atomization enthalpy at 298.15 K (kcal/mol): -1604.27695922
Atomization free energy at 298.15 K (kcal/mol): -1476.35924957