Molecule SMILES: C1C(CO1)OCC(=O)N
Rotational constants A, B, C (GHz): 3.81086, 0.86666, 0.81008
Dipole moment mu (Debye): 1.906
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1425.8569
Zero-point vibrational energy (Hartree): 0.146684
Internal energy at 0 K (Hartree): -476.215562
Internal energy at 298.15 K (Hartree): -476.20621
Enthalpy at 298.15 K (Hartree): -476.205266
Free energy at 298.15 K (Hartree): -476.25166
Heat capacity at 298.15 K (cal/mol K): 32.82
Atomization energy at 0 K (kcal/mol): -1695.307807323
Atomization energy at 298.15 K (kcal/mol): -1705.436430092
Atomization enthalpy at 298.15 K (kcal/mol): -1715.512342105
Atomization free energy at 298.15 K (kcal/mol): -1574.570055651