Molecule SMILES: O=C1C2NC3C2OC13
Rotational constants A, B, C (GHz): 3.61558, 2.70952, 2.08138
Dipole moment mu (Debye): 3.8331
Isotropic polarizability alpha (Bohr^3): 56.26
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 659.162
Zero-point vibrational energy (Hartree): 0.097328
Internal energy at 0 K (Hartree): -398.530597
Internal energy at 298.15 K (Hartree): -398.52525
Enthalpy at 298.15 K (Hartree): -398.524306
Free energy at 298.15 K (Hartree): -398.559915
Heat capacity at 298.15 K (cal/mol K): 21.663
Atomization energy at 0 K (kcal/mol): -1306.695248677
Atomization energy at 298.15 K (kcal/mol): -1314.894281271
Atomization enthalpy at 298.15 K (kcal/mol): -1322.005840768
Atomization free energy at 298.15 K (kcal/mol): -1217.828051606