Molecule SMILES: OCC1CC1OC=N
Rotational constants A, B, C (GHz): 4.63995, 1.0245, 0.92361
Dipole moment mu (Debye): 1.9313
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1251.2243
Zero-point vibrational energy (Hartree): 0.140755
Internal energy at 0 K (Hartree): -400.966494
Internal energy at 298.15 K (Hartree): -400.957641
Enthalpy at 298.15 K (Hartree): -400.956697
Free energy at 298.15 K (Hartree): -401.001091
Heat capacity at 298.15 K (cal/mol K): 30.653
Atomization energy at 0 K (kcal/mol): -1579.5392994221
Atomization energy at 298.15 K (kcal/mol): -1589.0924964381
Atomization enthalpy at 298.15 K (kcal/mol): -1598.576039955
Atomization free energy at 298.15 K (kcal/mol): -1467.242798818