Molecule SMILES: OC12C3OC1C3OC2=N
Rotational constants A, B, C (GHz): 3.05716, 1.95745, 1.37247
Dipole moment mu (Debye): 2.1124
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 878.3333
Zero-point vibrational energy (Hartree): 0.101172
Internal energy at 0 K (Hartree): -473.756846
Internal energy at 298.15 K (Hartree): -473.750298
Enthalpy at 298.15 K (Hartree): -473.749354
Free energy at 298.15 K (Hartree): -473.787544
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1408.1446287071
Atomization energy at 298.15 K (kcal/mol): -1416.478575736
Atomization enthalpy at 298.15 K (kcal/mol): -1424.182503729
Atomization free energy at 298.15 K (kcal/mol): -1310.7602519791