Molecule SMILES: NC12COC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.73531, 1.60502, 1.29658
Dipole moment mu (Debye): 5.8412
Isotropic polarizability alpha (Bohr^3): 63.97
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 993.1979
Zero-point vibrational energy (Hartree): 0.125423
Internal energy at 0 K (Hartree): -475.025801
Internal energy at 298.15 K (Hartree): -475.01802
Enthalpy at 298.15 K (Hartree): -475.017075
Free energy at 298.15 K (Hartree): -475.05881
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1576.5736918881
Atomization energy at 298.15 K (kcal/mol): -1585.911025808
Atomization enthalpy at 298.15 K (kcal/mol): -1594.800318302
Atomization free energy at 298.15 K (kcal/mol): -1467.268526687