Molecule SMILES: CCN1C(=O)COC1=O
Rotational constants A, B, C (GHz): 2.1235, 1.81298, 1.06097
Dipole moment mu (Debye): 1.1782
Isotropic polarizability alpha (Bohr^3): 66.17
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1105.4296
Zero-point vibrational energy (Hartree): 0.124909
Internal energy at 0 K (Hartree): -475.117259
Internal energy at 298.15 K (Hartree): -475.108909
Enthalpy at 298.15 K (Hartree): -475.107965
Free energy at 298.15 K (Hartree): -475.151123
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1633.96441001
Atomization energy at 298.15 K (kcal/mol): -1642.944691309
Atomization enthalpy at 298.15 K (kcal/mol): -1651.834611312
Atomization free energy at 298.15 K (kcal/mol): -1525.195765004