Molecule SMILES: C1C(CO1)OC(=O)N
Rotational constants A, B, C (GHz): 5.49466, 1.22739, 1.09625
Dipole moment mu (Debye): 3.2831
Isotropic polarizability alpha (Bohr^3): 57.51
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1051.4704
Zero-point vibrational energy (Hartree): 0.118633
Internal energy at 0 K (Hartree): -436.953113
Internal energy at 298.15 K (Hartree): -436.945075
Enthalpy at 298.15 K (Hartree): -436.944131
Free energy at 298.15 K (Hartree): -436.986731
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1434.809368644
Atomization energy at 298.15 K (kcal/mol): -1443.096252498
Atomization enthalpy at 298.15 K (kcal/mol): -1451.393804005
Atomization free energy at 298.15 K (kcal/mol): -1335.013474829