Molecule SMILES: N=C1OCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.71298, 1.8559, 1.22304
Dipole moment mu (Debye): 5.6127
Isotropic polarizability alpha (Bohr^3): 68.19
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 973.4512
Zero-point vibrational energy (Hartree): 0.114301
Internal energy at 0 K (Hartree): -453.941611
Internal energy at 298.15 K (Hartree): -453.934469
Enthalpy at 298.15 K (Hartree): -453.933525
Free energy at 298.15 K (Hartree): -453.973315
Heat capacity at 298.15 K (cal/mol K): 27.257
Atomization energy at 0 K (kcal/mol): -1511.8153905971
Atomization energy at 298.15 K (kcal/mol): -1520.665150024
Atomization enthalpy at 298.15 K (kcal/mol): -1528.962074022
Atomization free energy at 298.15 K (kcal/mol): -1408.3247237901