Molecule SMILES: OC12C3OC3C1OC2=N
Rotational constants A, B, C (GHz): 2.63375, 1.868, 1.52838
Dipole moment mu (Debye): 2.5103
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 881.8685
Zero-point vibrational energy (Hartree): 0.09968
Internal energy at 0 K (Hartree): -473.748695
Internal energy at 298.15 K (Hartree): -473.741386
Enthalpy at 298.15 K (Hartree): -473.740441
Free energy at 298.15 K (Hartree): -473.780521
Heat capacity at 298.15 K (cal/mol K): 27.768
Atomization energy at 0 K (kcal/mol): -1403.0298028481
Atomization energy at 298.15 K (kcal/mol): -1410.886215528
Atomization enthalpy at 298.15 K (kcal/mol): -1418.589516012
Atomization free energy at 298.15 K (kcal/mol): -1306.3532562721