Molecule SMILES: C(CO)COC(=O)CN
Rotational constants A, B, C (GHz): 6.90587, 0.50275, 0.47529
Dipole moment mu (Debye): 2.2079
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 2253.062
Zero-point vibrational energy (Hartree): 0.168973
Internal energy at 0 K (Hartree): -477.441818
Internal energy at 298.15 K (Hartree): -477.430605
Enthalpy at 298.15 K (Hartree): -477.42966
Free energy at 298.15 K (Hartree): -477.480756
Heat capacity at 298.15 K (cal/mol K): 37.266
Atomization energy at 0 K (kcal/mol): -1836.9428637131
Atomization energy at 298.15 K (kcal/mol): -1847.680797721
Atomization enthalpy at 298.15 K (kcal/mol): -1858.942074235
Atomization free energy at 298.15 K (kcal/mol): -1704.616275829