Molecule SMILES: NC(=O)C(O)COC=N
Rotational constants A, B, C (GHz): 3.02156, 0.96241, 0.78444
Dipole moment mu (Debye): 2.3032
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1412.7552
Zero-point vibrational energy (Hartree): 0.134962
Internal energy at 0 K (Hartree): -492.310088
Internal energy at 298.15 K (Hartree): -492.300536
Enthalpy at 298.15 K (Hartree): -492.299592
Free energy at 298.15 K (Hartree): -492.34577
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1606.0195517131
Atomization energy at 298.15 K (kcal/mol): -1615.133492429
Atomization enthalpy at 298.15 K (kcal/mol): -1624.616408437
Atomization free energy at 298.15 K (kcal/mol): -1491.398130264