Molecule SMILES: N=C1OC2C(OC=O)C12
Rotational constants A, B, C (GHz): 3.14096, 1.25121, 1.10523
Dipole moment mu (Debye): 4.8677
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1089.3621
Zero-point vibrational energy (Hartree): 0.099811
Internal energy at 0 K (Hartree): -473.796963
Internal energy at 298.15 K (Hartree): -473.789374
Enthalpy at 298.15 K (Hartree): -473.78843
Free energy at 298.15 K (Hartree): -473.829829
Heat capacity at 298.15 K (cal/mol K): 27.524
Atomization energy at 0 K (kcal/mol): -1433.3184072601
Atomization energy at 298.15 K (kcal/mol): -1440.99911742
Atomization enthalpy at 298.15 K (kcal/mol): -1448.703045413
Atomization free energy at 298.15 K (kcal/mol): -1337.294470044