Molecule SMILES: OCC1(O)COC1=N
Rotational constants A, B, C (GHz): 2.93769, 1.97124, 1.57393
Dipole moment mu (Debye): 1.8542
Isotropic polarizability alpha (Bohr^3): 58.14
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 844.6813
Zero-point vibrational energy (Hartree): 0.118795
Internal energy at 0 K (Hartree): -436.923867
Internal energy at 298.15 K (Hartree): -436.91624
Enthalpy at 298.15 K (Hartree): -436.915296
Free energy at 298.15 K (Hartree): -436.955765
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1416.45724043
Atomization energy at 298.15 K (kcal/mol): -1425.002030483
Atomization enthalpy at 298.15 K (kcal/mol): -1433.29958199
Atomization free energy at 298.15 K (kcal/mol): -1315.582031135