Molecule SMILES: OCC12CN1C(=O)C2O
Rotational constants A, B, C (GHz): 2.88981, 1.28736, 1.07309
Dipole moment mu (Debye): 2.3282
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1124.3636
Zero-point vibrational energy (Hartree): 0.122596
Internal energy at 0 K (Hartree): -474.983041
Internal energy at 298.15 K (Hartree): -474.974146
Enthalpy at 298.15 K (Hartree): -474.973202
Free energy at 298.15 K (Hartree): -475.017118
Heat capacity at 298.15 K (cal/mol K): 31.945
Atomization energy at 0 K (kcal/mol): -1549.7414070481
Atomization energy at 298.15 K (kcal/mol): -1558.379695942
Atomization enthalpy at 298.15 K (kcal/mol): -1567.269615945
Atomization free energy at 298.15 K (kcal/mol): -1441.106421459