Molecule SMILES: C1OC2CCOC=NC12
Rotational constants A, B, C (GHz): 2.63946, 1.75696, 1.2765
Dipole moment mu (Debye): 1.0869
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1004.2761
Zero-point vibrational energy (Hartree): 0.150254
Internal energy at 0 K (Hartree): -439.068889
Internal energy at 298.15 K (Hartree): -439.061465
Enthalpy at 298.15 K (Hartree): -439.06052
Free energy at 298.15 K (Hartree): -439.101155
Heat capacity at 298.15 K (cal/mol K): 28.346
Atomization energy at 0 K (kcal/mol): -1739.9450325291
Atomization energy at 298.15 K (kcal/mol): -1751.2841201591
Atomization enthalpy at 298.15 K (kcal/mol): -1761.359404663
Atomization free energy at 298.15 K (kcal/mol): -1617.058690041