Molecule SMILES: C1COC(=O)C(=O)N1
Rotational constants A, B, C (GHz): 3.09008, 2.37814, 1.41772
Dipole moment mu (Debye): 6.7076
Isotropic polarizability alpha (Bohr^3): 55.62
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 815.7771
Zero-point vibrational energy (Hartree): 0.097163
Internal energy at 0 K (Hartree): -435.793366
Internal energy at 298.15 K (Hartree): -435.786601
Enthalpy at 298.15 K (Hartree): -435.785657
Free energy at 298.15 K (Hartree): -435.824697
Heat capacity at 298.15 K (cal/mol K): 24.554
Atomization energy at 0 K (kcal/mol): -1334.909308335
Atomization energy at 298.15 K (kcal/mol): -1342.217905658
Atomization enthalpy at 298.15 K (kcal/mol): -1349.329465155
Atomization free energy at 298.15 K (kcal/mol): -1247.049263209