Molecule SMILES: NC1=NCC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.07982, 1.48545, 1.15629
Dipole moment mu (Debye): 3.8871
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1032.6687
Zero-point vibrational energy (Hartree): 0.113595
Internal energy at 0 K (Hartree): -453.950833
Internal energy at 298.15 K (Hartree): -453.943329
Enthalpy at 298.15 K (Hartree): -453.942384
Free energy at 298.15 K (Hartree): -453.982843
Heat capacity at 298.15 K (cal/mol K): 28.842
Atomization energy at 0 K (kcal/mol): -1517.602278595
Atomization energy at 298.15 K (kcal/mol): -1526.224879764
Atomization enthalpy at 298.15 K (kcal/mol): -1534.521176253
Atomization free energy at 298.15 K (kcal/mol): -1414.303629542