Molecule SMILES: NC12COC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.44846, 2.00845, 1.50991
Dipole moment mu (Debye): 2.884
Isotropic polarizability alpha (Bohr^3): 62.67
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 899.9466
Zero-point vibrational energy (Hartree): 0.126702
Internal energy at 0 K (Hartree): -475.059176
Internal energy at 298.15 K (Hartree): -475.051984
Enthalpy at 298.15 K (Hartree): -475.051039
Free energy at 298.15 K (Hartree): -475.090655
Heat capacity at 298.15 K (cal/mol K): 28.117
Atomization energy at 0 K (kcal/mol): -1597.516804763
Atomization energy at 298.15 K (kcal/mol): -1607.2237414841
Atomization enthalpy at 298.15 K (kcal/mol): -1616.113033978
Atomization free energy at 298.15 K (kcal/mol): -1487.2515507921