Molecule SMILES: O=C1OC2C1CNC2=O
Rotational constants A, B, C (GHz): 3.25051, 1.50164, 1.19646
Dipole moment mu (Debye): 4.765
Isotropic polarizability alpha (Bohr^3): 61.41
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 986.2709
Zero-point vibrational energy (Hartree): 0.10326
Internal energy at 0 K (Hartree): -473.883568
Internal energy at 298.15 K (Hartree): -473.876608
Enthalpy at 298.15 K (Hartree): -473.875664
Free energy at 298.15 K (Hartree): -473.915439
Heat capacity at 298.15 K (cal/mol K): 25.87
Atomization energy at 0 K (kcal/mol): -1487.6638242051
Atomization energy at 298.15 K (kcal/mol): -1495.7392375261
Atomization enthalpy at 298.15 K (kcal/mol): -1503.443165519
Atomization free energy at 298.15 K (kcal/mol): -1391.0155155341