Molecule SMILES: OCC12OC1CNC2=O
Rotational constants A, B, C (GHz): 2.78474, 1.62464, 1.15856
Dipole moment mu (Debye): 5.2734
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1034.23
Zero-point vibrational energy (Hartree): 0.125356
Internal energy at 0 K (Hartree): -475.038146
Internal energy at 298.15 K (Hartree): -475.030362
Enthalpy at 298.15 K (Hartree): -475.029418
Free energy at 298.15 K (Hartree): -475.070438
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1584.3202904931
Atomization energy at 298.15 K (kcal/mol): -1593.6557418861
Atomization enthalpy at 298.15 K (kcal/mol): -1602.5456618891
Atomization free energy at 298.15 K (kcal/mol): -1474.565201339