Molecule SMILES: CC1OC(=N)OC1C
Rotational constants A, B, C (GHz): 3.34642, 1.89028, 1.39421
Dipole moment mu (Debye): 4.5723
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 921.4093
Zero-point vibrational energy (Hartree): 0.14249
Internal energy at 0 K (Hartree): -401.034
Internal energy at 298.15 K (Hartree): -401.026249
Enthalpy at 298.15 K (Hartree): -401.025305
Free energy at 298.15 K (Hartree): -401.066031
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1621.899921976
Atomization energy at 298.15 K (kcal/mol): -1632.14463391
Atomization enthalpy at 298.15 K (kcal/mol): -1641.628177427
Atomization free energy at 298.15 K (kcal/mol): -1507.993233278