Molecule SMILES: c1coc(=O)c(n1)C=O
Rotational constants A, B, C (GHz): 2.88506, 1.56974, 1.01661
Dipole moment mu (Debye): 4.2492
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.119
HOMO-LUMO gap (Hartree): 0.1411
Electronic spatial extent r2 (Bohr^2): 1047.9845
Zero-point vibrational energy (Hartree): 0.077178
Internal energy at 0 K (Hartree): -472.664475
Internal energy at 298.15 K (Hartree): -472.657272
Enthalpy at 298.15 K (Hartree): -472.656328
Free energy at 298.15 K (Hartree): -472.696813
Heat capacity at 298.15 K (cal/mol K): 25.66
Atomization energy at 0 K (kcal/mol): -1350.523614782
Atomization energy at 298.15 K (kcal/mol): -1356.669437928
Atomization enthalpy at 298.15 K (kcal/mol): -1363.187373911
Atomization free energy at 298.15 K (kcal/mol): -1267.5393145861