Molecule SMILES: O=C1OC2C1NCC2=O
Rotational constants A, B, C (GHz): 3.24903, 1.49714, 1.22057
Dipole moment mu (Debye): 2.7539
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1935
Electronic spatial extent r2 (Bohr^2): 977.1975
Zero-point vibrational energy (Hartree): 0.102122
Internal energy at 0 K (Hartree): -473.849151
Internal energy at 298.15 K (Hartree): -473.84208
Enthalpy at 298.15 K (Hartree): -473.841136
Free energy at 298.15 K (Hartree): -473.881158
Heat capacity at 298.15 K (cal/mol K): 26.248
Atomization energy at 0 K (kcal/mol): -1466.0668469521
Atomization energy at 298.15 K (kcal/mol): -1474.072606774
Atomization enthalpy at 298.15 K (kcal/mol): -1481.776534767
Atomization free energy at 298.15 K (kcal/mol): -1369.5038795051