Molecule SMILES: OCC1(CC1O)OC=N
Rotational constants A, B, C (GHz): 2.32295, 1.22788, 1.03372
Dipole moment mu (Debye): 3.0026
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1229.4031
Zero-point vibrational energy (Hartree): 0.145249
Internal energy at 0 K (Hartree): -476.184498
Internal energy at 298.15 K (Hartree): -476.174823
Enthalpy at 298.15 K (Hartree): -476.173879
Free energy at 298.15 K (Hartree): -476.219225
Heat capacity at 298.15 K (cal/mol K): 35.174
Atomization energy at 0 K (kcal/mol): -1675.8148677471
Atomization energy at 298.15 K (kcal/mol): -1685.7408051091
Atomization enthalpy at 298.15 K (kcal/mol): -1695.8167171221
Atomization free energy at 298.15 K (kcal/mol): -1554.216801236