Molecule SMILES: COCc1noc(=O)o1
Rotational constants A, B, C (GHz): 6.77572, 0.81484, 0.7341
Dipole moment mu (Debye): 5.17
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2856
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1461.1272
Zero-point vibrational energy (Hartree): 0.099121
Internal energy at 0 K (Hartree): -510.957254
Internal energy at 298.15 K (Hartree): -510.948947
Enthalpy at 298.15 K (Hartree): -510.948003
Free energy at 298.15 K (Hartree): -510.991524
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1397.226599616
Atomization energy at 298.15 K (kcal/mol): -1404.456130805
Atomization enthalpy at 298.15 K (kcal/mol): -1412.160058798
Atomization free energy at 298.15 K (kcal/mol): -1301.827661364