Molecule SMILES: NC1C(O)C(=N)OC1=O
Rotational constants A, B, C (GHz): 2.42775, 1.67974, 1.13657
Dipole moment mu (Debye): 1.463
Isotropic polarizability alpha (Bohr^3): 62.94
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1039.7361
Zero-point vibrational energy (Hartree): 0.11337
Internal energy at 0 K (Hartree): -491.119282
Internal energy at 298.15 K (Hartree): -491.111037
Enthalpy at 298.15 K (Hartree): -491.110092
Free energy at 298.15 K (Hartree): -491.152197
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1486.629689373
Atomization energy at 298.15 K (kcal/mol): -1494.786678864
Atomization enthalpy at 298.15 K (kcal/mol): -1503.082975353
Atomization free energy at 298.15 K (kcal/mol): -1383.642912293