Molecule SMILES: C1C2(COC2)COC=N1
Rotational constants A, B, C (GHz): 3.42921, 1.334, 1.19742
Dipole moment mu (Debye): 1.4574
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1065.011
Zero-point vibrational energy (Hartree): 0.149727
Internal energy at 0 K (Hartree): -439.069695
Internal energy at 298.15 K (Hartree): -439.06204
Enthalpy at 298.15 K (Hartree): -439.061096
Free energy at 298.15 K (Hartree): -439.102464
Heat capacity at 298.15 K (cal/mol K): 28.593
Atomization energy at 0 K (kcal/mol): -1740.4508047831
Atomization energy at 298.15 K (kcal/mol): -1751.6449378341
Atomization enthalpy at 298.15 K (kcal/mol): -1761.720849847
Atomization free energy at 298.15 K (kcal/mol): -1617.880099322