Molecule SMILES: O=C1NC2C3CC1C2O3
Rotational constants A, B, C (GHz): 3.85612, 1.60127, 1.46657
Dipole moment mu (Debye): 2.7658
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 894.1626
Zero-point vibrational energy (Hartree): 0.127774
Internal energy at 0 K (Hartree): -437.900588
Internal energy at 298.15 K (Hartree): -437.894385
Enthalpy at 298.15 K (Hartree): -437.893441
Free energy at 298.15 K (Hartree): -437.931054
Heat capacity at 298.15 K (cal/mol K): 25.74
Atomization energy at 0 K (kcal/mol): -1634.6772602341
Atomization energy at 298.15 K (kcal/mol): -1645.0054308651
Atomization enthalpy at 298.15 K (kcal/mol): -1653.895350868
Atomization free energy at 298.15 K (kcal/mol): -1524.0323633181