Molecule SMILES: CC1OC(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.88796, 1.47603, 1.02092
Dipole moment mu (Debye): 1.7091
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1118.5573
Zero-point vibrational energy (Hartree): 0.123505
Internal energy at 0 K (Hartree): -475.051955
Internal energy at 298.15 K (Hartree): -475.043663
Enthalpy at 298.15 K (Hartree): -475.042719
Free energy at 298.15 K (Hartree): -475.085441
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1592.9855622741
Atomization energy at 298.15 K (kcal/mol): -1602.002239095
Atomization enthalpy at 298.15 K (kcal/mol): -1610.892159098
Atomization free energy at 298.15 K (kcal/mol): -1483.979718866