Molecule SMILES: OC1C2OCC3NC3C12
Rotational constants A, B, C (GHz): 2.62654, 1.83027, 1.52983
Dipole moment mu (Debye): 4.208
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 932.1497
Zero-point vibrational energy (Hartree): 0.150312
Internal energy at 0 K (Hartree): -439.033951
Internal energy at 298.15 K (Hartree): -439.026982
Enthalpy at 298.15 K (Hartree): -439.026037
Free energy at 298.15 K (Hartree): -439.064956
Heat capacity at 298.15 K (cal/mol K): 28.898
Atomization energy at 0 K (kcal/mol): -1718.0211230871
Atomization energy at 298.15 K (kcal/mol): -1729.645727312
Atomization enthalpy at 298.15 K (kcal/mol): -1739.721011816
Atomization free energy at 298.15 K (kcal/mol): -1594.34349175