Molecule SMILES: CN1C2C1C(C=O)C2O
Rotational constants A, B, C (GHz): 3.14616, 1.30163, 1.11772
Dipole moment mu (Debye): 2.783
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1125.5117
Zero-point vibrational energy (Hartree): 0.146344
Internal energy at 0 K (Hartree): -439.03327
Internal energy at 298.15 K (Hartree): -439.024695
Enthalpy at 298.15 K (Hartree): -439.02375
Free energy at 298.15 K (Hartree): -439.066531
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1717.5937894581
Atomization energy at 298.15 K (kcal/mol): -1728.2106142291
Atomization enthalpy at 298.15 K (kcal/mol): -1738.285898733
Atomization free energy at 298.15 K (kcal/mol): -1595.331818425