Molecule SMILES: c1coc(=O)cnc1=O
Rotational constants A, B, C (GHz): 3.14856, 1.49197, 1.1195
Dipole moment mu (Debye): 3.2466
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.1005
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1003.2802
Zero-point vibrational energy (Hartree): 0.077483
Internal energy at 0 K (Hartree): -472.657364
Internal energy at 298.15 K (Hartree): -472.650256
Enthalpy at 298.15 K (Hartree): -472.649312
Free energy at 298.15 K (Hartree): -472.689519
Heat capacity at 298.15 K (cal/mol K): 25.759
Atomization energy at 0 K (kcal/mol): -1346.0613982831
Atomization energy at 298.15 K (kcal/mol): -1352.2668347841
Atomization enthalpy at 298.15 K (kcal/mol): -1358.784770767
Atomization free energy at 298.15 K (kcal/mol): -1262.9622639401