Molecule SMILES: O=C1NC2C3OC3C12
Rotational constants A, B, C (GHz): 4.31467, 2.1478, 1.90729
Dipole moment mu (Debye): 4.4204
Isotropic polarizability alpha (Bohr^3): 56.81
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 703.7946
Zero-point vibrational energy (Hartree): 0.096422
Internal energy at 0 K (Hartree): -398.557464
Internal energy at 298.15 K (Hartree): -398.551654
Enthalpy at 298.15 K (Hartree): -398.550709
Free energy at 298.15 K (Hartree): -398.587283
Heat capacity at 298.15 K (cal/mol K): 22.87
Atomization energy at 0 K (kcal/mol): -1323.55453298
Atomization energy at 298.15 K (kcal/mol): -1331.463028907
Atomization enthalpy at 298.15 K (kcal/mol): -1338.573960895
Atomization free energy at 298.15 K (kcal/mol): -1235.001717918