Molecule SMILES: OC1COC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.14399, 1.40985, 1.00364
Dipole moment mu (Debye): 1.3121
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1081.5246
Zero-point vibrational energy (Hartree): 0.102242
Internal energy at 0 K (Hartree): -511.038344
Internal energy at 298.15 K (Hartree): -511.030813
Enthalpy at 298.15 K (Hartree): -511.029869
Free energy at 298.15 K (Hartree): -511.070633
Heat capacity at 298.15 K (cal/mol K): 27.982
Atomization energy at 0 K (kcal/mol): -1448.1113044261
Atomization energy at 298.15 K (kcal/mol): -1455.827782599
Atomization enthalpy at 298.15 K (kcal/mol): -1463.531710592
Atomization free energy at 298.15 K (kcal/mol): -1351.469270845