Molecule SMILES: O=C1NC2CC3OC3C12
Rotational constants A, B, C (GHz): 3.14385, 1.70508, 1.36918
Dipole moment mu (Debye): 4.8176
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 934.4028
Zero-point vibrational energy (Hartree): 0.12618
Internal energy at 0 K (Hartree): -437.895732
Internal energy at 298.15 K (Hartree): -437.88883
Enthalpy at 298.15 K (Hartree): -437.887885
Free energy at 298.15 K (Hartree): -437.927161
Heat capacity at 298.15 K (cal/mol K): 27.082
Atomization energy at 0 K (kcal/mol): -1631.6300765301
Atomization energy at 298.15 K (kcal/mol): -1641.51961837
Atomization enthalpy at 298.15 K (kcal/mol): -1650.408910864
Atomization free energy at 298.15 K (kcal/mol): -1521.589470781