Molecule SMILES: COC1C(O)COC1=N
Rotational constants A, B, C (GHz): 2.02103, 1.78263, 1.08151
Dipole moment mu (Debye): 0.7828
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1127.8065
Zero-point vibrational energy (Hartree): 0.147945
Internal energy at 0 K (Hartree): -476.22362
Internal energy at 298.15 K (Hartree): -476.214844
Enthalpy at 298.15 K (Hartree): -476.213899
Free energy at 298.15 K (Hartree): -476.257256
Heat capacity at 298.15 K (cal/mol K): 32.257
Atomization energy at 0 K (kcal/mol): -1700.3642748451
Atomization energy at 298.15 K (kcal/mol): -1710.854342798
Atomization enthalpy at 298.15 K (kcal/mol): -1720.929627302
Atomization free energy at 298.15 K (kcal/mol): -1578.081596015