Molecule SMILES: OC1C2OC1C2OC=N
Rotational constants A, B, C (GHz): 4.50675, 0.91446, 0.83554
Dipole moment mu (Debye): 2.9826
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1348.816
Zero-point vibrational energy (Hartree): 0.12323
Internal energy at 0 K (Hartree): -474.93505
Internal energy at 298.15 K (Hartree): -474.927029
Enthalpy at 298.15 K (Hartree): -474.926085
Free energy at 298.15 K (Hartree): -474.969036
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1519.6266226291
Atomization energy at 298.15 K (kcal/mol): -1528.813354389
Atomization enthalpy at 298.15 K (kcal/mol): -1537.703274392
Atomization free energy at 298.15 K (kcal/mol): -1410.934533721