Molecule SMILES: CC1CC2OC1OC2=N
Rotational constants A, B, C (GHz): 2.64853, 1.65592, 1.49736
Dipole moment mu (Debye): 2.7237
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 976.6646
Zero-point vibrational energy (Hartree): 0.150154
Internal energy at 0 K (Hartree): -439.11223
Internal energy at 298.15 K (Hartree): -439.104963
Enthalpy at 298.15 K (Hartree): -439.104018
Free energy at 298.15 K (Hartree): -439.143847
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1767.1419000981
Atomization energy at 298.15 K (kcal/mol): -1778.579506641
Atomization enthalpy at 298.15 K (kcal/mol): -1788.6547911451
Atomization free energy at 298.15 K (kcal/mol): -1643.848304269