Molecule SMILES: c1cncoc(=O)c1=O
Rotational constants A, B, C (GHz): 2.61382, 1.80953, 1.1532
Dipole moment mu (Debye): 3.6235
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.1009
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 971.1476
Zero-point vibrational energy (Hartree): 0.077463
Internal energy at 0 K (Hartree): -472.659246
Internal energy at 298.15 K (Hartree): -472.651989
Enthalpy at 298.15 K (Hartree): -472.651045
Free energy at 298.15 K (Hartree): -472.691847
Heat capacity at 298.15 K (cal/mol K): 25.78
Atomization energy at 0 K (kcal/mol): -1347.242370221
Atomization energy at 298.15 K (kcal/mol): -1353.3543078811
Atomization enthalpy at 298.15 K (kcal/mol): -1359.872243864
Atomization free energy at 298.15 K (kcal/mol): -1264.423104892