Molecule SMILES: OCC12CN1C(=O)OC2
Rotational constants A, B, C (GHz): 3.04128, 1.29557, 1.24069
Dipole moment mu (Debye): 4.3057
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1059.15
Zero-point vibrational energy (Hartree): 0.12521
Internal energy at 0 K (Hartree): -475.03261
Internal energy at 298.15 K (Hartree): -475.024838
Enthalpy at 298.15 K (Hartree): -475.023894
Free energy at 298.15 K (Hartree): -475.065259
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1580.846400669
Atomization energy at 298.15 K (kcal/mol): -1590.1893821701
Atomization enthalpy at 298.15 K (kcal/mol): -1599.079302173
Atomization free energy at 298.15 K (kcal/mol): -1471.315332228