Molecule SMILES: O=C1C2CNC(=O)C1O2
Rotational constants A, B, C (GHz): 2.55999, 1.72716, 1.45115
Dipole moment mu (Debye): 3.9135
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 918.5944
Zero-point vibrational energy (Hartree): 0.102283
Internal energy at 0 K (Hartree): -473.843821
Internal energy at 298.15 K (Hartree): -473.836859
Enthalpy at 298.15 K (Hartree): -473.835915
Free energy at 298.15 K (Hartree): -473.87539
Heat capacity at 298.15 K (cal/mol K): 26.434
Atomization energy at 0 K (kcal/mol): -1462.722223982
Atomization energy at 298.15 K (kcal/mol): -1470.796382285
Atomization enthalpy at 298.15 K (kcal/mol): -1478.500310278
Atomization free energy at 298.15 K (kcal/mol): -1365.884407593