Molecule SMILES: C1CC2COCOC2=N1
Rotational constants A, B, C (GHz): 3.28731, 1.54852, 1.13522
Dipole moment mu (Debye): 3.5522
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1063.3724
Zero-point vibrational energy (Hartree): 0.15133
Internal energy at 0 K (Hartree): -439.102396
Internal energy at 298.15 K (Hartree): -439.095178
Enthalpy at 298.15 K (Hartree): -439.094234
Free energy at 298.15 K (Hartree): -439.134538
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1760.9709765921
Atomization energy at 298.15 K (kcal/mol): -1772.439331076
Atomization enthalpy at 298.15 K (kcal/mol): -1782.515243089
Atomization free energy at 298.15 K (kcal/mol): -1638.006822988