Molecule SMILES: c1coc(n1)OC(=O)N
Rotational constants A, B, C (GHz): 5.02949, 1.06765, 1.01314
Dipole moment mu (Debye): 2.2339
Isotropic polarizability alpha (Bohr^3): 60.08
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1145.1381
Zero-point vibrational energy (Hartree): 0.089848
Internal energy at 0 K (Hartree): -489.947074
Internal energy at 298.15 K (Hartree): -489.939316
Enthalpy at 298.15 K (Hartree): -489.938372
Free energy at 298.15 K (Hartree): -489.98055
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1378.910239415
Atomization energy at 298.15 K (kcal/mol): -1385.595720301
Atomization enthalpy at 298.15 K (kcal/mol): -1392.706652289
Atomization free energy at 298.15 K (kcal/mol): -1289.646456656