Molecule SMILES: C1C(=NO)C(=O)CN1
Rotational constants A, B, C (GHz): 3.5542, 1.86465, 1.26704
Dipole moment mu (Debye): 1.987
Isotropic polarizability alpha (Bohr^3): 62.74
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.1495
Electronic spatial extent r2 (Bohr^2): 901.7129
Zero-point vibrational energy (Hartree): 0.107854
Internal energy at 0 K (Hartree): -415.818992
Internal energy at 298.15 K (Hartree): -415.811765
Enthalpy at 298.15 K (Hartree): -415.810821
Free energy at 298.15 K (Hartree): -415.850718
Heat capacity at 298.15 K (cal/mol K): 26.516
Atomization energy at 0 K (kcal/mol): -1338.718915474
Atomization energy at 298.15 K (kcal/mol): -1346.626156383
Atomization enthalpy at 298.15 K (kcal/mol): -1354.330711885
Atomization free energy at 298.15 K (kcal/mol): -1244.36917227