Molecule SMILES: C1C(=O)NC12COC2
Rotational constants A, B, C (GHz): 6.29089, 1.28048, 1.27122
Dipole moment mu (Debye): 1.8951
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 956.7393
Zero-point vibrational energy (Hartree): 0.118917
Internal energy at 0 K (Hartree): -399.794862
Internal energy at 298.15 K (Hartree): -399.787722
Enthalpy at 298.15 K (Hartree): -399.786778
Free energy at 298.15 K (Hartree): -399.826821
Heat capacity at 298.15 K (cal/mol K): 26.185
Atomization energy at 0 K (kcal/mol): -1472.1812946481
Atomization energy at 298.15 K (kcal/mol): -1481.032309093
Atomization enthalpy at 298.15 K (kcal/mol): -1489.3298606
Atomization free energy at 298.15 K (kcal/mol): -1371.6003870741