Molecule SMILES: OCC12CN(C1)C2C=O
Rotational constants A, B, C (GHz): 2.42115, 1.43088, 1.07474
Dipole moment mu (Debye): 0.7188
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1143.9589
Zero-point vibrational energy (Hartree): 0.146747
Internal energy at 0 K (Hartree): -438.996682
Internal energy at 298.15 K (Hartree): -438.98804
Enthalpy at 298.15 K (Hartree): -438.987096
Free energy at 298.15 K (Hartree): -439.030651
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1694.6344901661
Atomization energy at 298.15 K (kcal/mol): -1705.2092718341
Atomization enthalpy at 298.15 K (kcal/mol): -1715.285183847
Atomization free energy at 298.15 K (kcal/mol): -1572.816795505