Molecule SMILES: O=C1NC2C3OCC3C12
Rotational constants A, B, C (GHz): 2.99723, 1.73504, 1.54924
Dipole moment mu (Debye): 3.3667
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 893.9422
Zero-point vibrational energy (Hartree): 0.126387
Internal energy at 0 K (Hartree): -437.854809
Internal energy at 298.15 K (Hartree): -437.848123
Enthalpy at 298.15 K (Hartree): -437.847179
Free energy at 298.15 K (Hartree): -437.886033
Heat capacity at 298.15 K (cal/mol K): 26.445
Atomization energy at 0 K (kcal/mol): -1605.950525723
Atomization energy at 298.15 K (kcal/mol): -1615.975609507
Atomization enthalpy at 298.15 K (kcal/mol): -1624.86552951
Atomization free energy at 298.15 K (kcal/mol): -1495.781280629