Molecule SMILES: Cc1c(ocn1)C=O
Rotational constants A, B, C (GHz): 3.50071, 1.92529, 1.25176
Dipole moment mu (Debye): 2.517
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 898.9114
Zero-point vibrational energy (Hartree): 0.095641
Internal energy at 0 K (Hartree): -398.648819
Internal energy at 298.15 K (Hartree): -398.641751
Enthalpy at 298.15 K (Hartree): -398.640807
Free energy at 298.15 K (Hartree): -398.680482
Heat capacity at 298.15 K (cal/mol K): 24.69
Atomization energy at 0 K (kcal/mol): -1380.8806176751
Atomization energy at 298.15 K (kcal/mol): -1387.99970728
Atomization enthalpy at 298.15 K (kcal/mol): -1395.111266777
Atomization free energy at 298.15 K (kcal/mol): -1293.484929209