Molecule SMILES: O=C1C2NC3C2OCC13
Rotational constants A, B, C (GHz): 2.47728, 2.24787, 1.64225
Dipole moment mu (Debye): 3.2962
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 849.3415
Zero-point vibrational energy (Hartree): 0.127534
Internal energy at 0 K (Hartree): -437.862667
Internal energy at 298.15 K (Hartree): -437.856478
Enthalpy at 298.15 K (Hartree): -437.855534
Free energy at 298.15 K (Hartree): -437.893134
Heat capacity at 298.15 K (cal/mol K): 25.417
Atomization energy at 0 K (kcal/mol): -1610.881491445
Atomization energy at 298.15 K (kcal/mol): -1621.2184472021
Atomization enthalpy at 298.15 K (kcal/mol): -1630.108367205
Atomization free energy at 298.15 K (kcal/mol): -1500.237222038