Molecule SMILES: O=C1NC2C3OC3C2O1
Rotational constants A, B, C (GHz): 3.63477, 1.58262, 1.50883
Dipole moment mu (Debye): 5.8127
Isotropic polarizability alpha (Bohr^3): 60.12
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 878.2914
Zero-point vibrational energy (Hartree): 0.102731
Internal energy at 0 K (Hartree): -473.823126
Internal energy at 298.15 K (Hartree): -473.816781
Enthalpy at 298.15 K (Hartree): -473.815837
Free energy at 298.15 K (Hartree): -473.85396
Heat capacity at 298.15 K (cal/mol K): 24.988
Atomization energy at 0 K (kcal/mol): -1449.7359252271
Atomization energy at 298.15 K (kcal/mol): -1458.197256583
Atomization enthalpy at 298.15 K (kcal/mol): -1465.901184576
Atomization free energy at 298.15 K (kcal/mol): -1352.436889723