Molecule SMILES: N=C1NCC2OC1C2=O
Rotational constants A, B, C (GHz): 2.55913, 1.71828, 1.44405
Dipole moment mu (Debye): 4.1941
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 939.6098
Zero-point vibrational energy (Hartree): 0.114328
Internal energy at 0 K (Hartree): -453.940243
Internal energy at 298.15 K (Hartree): -453.93309
Enthalpy at 298.15 K (Hartree): -453.932146
Free energy at 298.15 K (Hartree): -453.971918
Heat capacity at 298.15 K (cal/mol K): 27.505
Atomization energy at 0 K (kcal/mol): -1510.956958285
Atomization energy at 298.15 K (kcal/mol): -1519.799815113
Atomization enthalpy at 298.15 K (kcal/mol): -1528.096739111
Atomization free energy at 298.15 K (kcal/mol): -1407.448093717