Molecule SMILES: O=CC12OC1CNC2=O
Rotational constants A, B, C (GHz): 2.73081, 1.63332, 1.15062
Dipole moment mu (Debye): 4.8062
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1011.3367
Zero-point vibrational energy (Hartree): 0.100617
Internal energy at 0 K (Hartree): -473.841975
Internal energy at 298.15 K (Hartree): -473.834269
Enthalpy at 298.15 K (Hartree): -473.833325
Free energy at 298.15 K (Hartree): -473.874636
Heat capacity at 298.15 K (cal/mol K): 27.79
Atomization energy at 0 K (kcal/mol): -1461.5638423681
Atomization energy at 298.15 K (kcal/mol): -1469.171133975
Atomization enthalpy at 298.15 K (kcal/mol): -1476.875061968
Atomization free energy at 298.15 K (kcal/mol): -1365.4112658071