Molecule SMILES: C1C(=NO)CNC(=O)N1
Rotational constants A, B, C (GHz): 4.2881, 1.04436, 0.87532
Dipole moment mu (Debye): 3.3203
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1251.388
Zero-point vibrational energy (Hartree): 0.126324
Internal energy at 0 K (Hartree): -471.208538
Internal energy at 298.15 K (Hartree): -471.200396
Enthalpy at 298.15 K (Hartree): -471.199452
Free energy at 298.15 K (Hartree): -471.241551
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1530.367694182
Atomization energy at 298.15 K (kcal/mol): -1539.4778698441
Atomization enthalpy at 298.15 K (kcal/mol): -1548.367789847
Atomization free energy at 298.15 K (kcal/mol): -1420.704848851