Molecule SMILES: N=C1OC2C1CNC2=O
Rotational constants A, B, C (GHz): 3.21777, 1.50546, 1.19786
Dipole moment mu (Debye): 3.2426
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1005.1029
Zero-point vibrational energy (Hartree): 0.115286
Internal energy at 0 K (Hartree): -453.980374
Internal energy at 298.15 K (Hartree): -453.973257
Enthalpy at 298.15 K (Hartree): -453.972312
Free energy at 298.15 K (Hartree): -454.012339
Heat capacity at 298.15 K (cal/mol K): 26.898
Atomization energy at 0 K (kcal/mol): -1536.139521964
Atomization energy at 298.15 K (kcal/mol): -1545.004969116
Atomization enthalpy at 298.15 K (kcal/mol): -1553.301265605
Atomization free energy at 298.15 K (kcal/mol): -1432.812635006