Molecule SMILES: CC12OCC1NC2C=O
Rotational constants A, B, C (GHz): 2.51396, 1.44801, 1.27084
Dipole moment mu (Debye): 4.2154
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1075.5868
Zero-point vibrational energy (Hartree): 0.146127
Internal energy at 0 K (Hartree): -439.045476
Internal energy at 298.15 K (Hartree): -439.036883
Enthalpy at 298.15 K (Hartree): -439.035939
Free energy at 298.15 K (Hartree): -439.079168
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1725.2531643121
Atomization energy at 298.15 K (kcal/mol): -1735.858693921
Atomization enthalpy at 298.15 K (kcal/mol): -1745.934605934
Atomization free energy at 298.15 K (kcal/mol): -1603.2616496581