Molecule SMILES: CC12NC1C1OC2C1=O
Rotational constants A, B, C (GHz): 2.84451, 1.75582, 1.40875
Dipole moment mu (Debye): 3.0926
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 939.5171
Zero-point vibrational energy (Hartree): 0.124481
Internal energy at 0 K (Hartree): -437.828404
Internal energy at 298.15 K (Hartree): -437.821223
Enthalpy at 298.15 K (Hartree): -437.820278
Free energy at 298.15 K (Hartree): -437.859873
Heat capacity at 298.15 K (cal/mol K): 28.327
Atomization energy at 0 K (kcal/mol): -1589.381150578
Atomization energy at 298.15 K (kcal/mol): -1599.095617407
Atomization enthalpy at 298.15 K (kcal/mol): -1607.984909901
Atomization free energy at 298.15 K (kcal/mol): -1479.365645189