Molecule SMILES: CC12NC1C1OC21C=O
Rotational constants A, B, C (GHz): 3.00422, 1.5057, 1.14873
Dipole moment mu (Debye): 5.2325
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1053.9327
Zero-point vibrational energy (Hartree): 0.121586
Internal energy at 0 K (Hartree): -437.787928
Internal energy at 298.15 K (Hartree): -437.779874
Enthalpy at 298.15 K (Hartree): -437.77893
Free energy at 298.15 K (Hartree): -437.820471
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1563.9820962941
Atomization energy at 298.15 K (kcal/mol): -1573.148747766
Atomization enthalpy at 298.15 K (kcal/mol): -1582.038667769
Atomization free energy at 298.15 K (kcal/mol): -1454.640535571