Molecule SMILES: CC12NC3C1OCOC23
Rotational constants A, B, C (GHz): 2.80519, 1.69086, 1.60301
Dipole moment mu (Debye): 1.0745
Isotropic polarizability alpha (Bohr^3): 70.96
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 937.6551
Zero-point vibrational energy (Hartree): 0.14954
Internal energy at 0 K (Hartree): -439.019466
Internal energy at 298.15 K (Hartree): -439.012336
Enthalpy at 298.15 K (Hartree): -439.011392
Free energy at 298.15 K (Hartree): -439.050715
Heat capacity at 298.15 K (cal/mol K): 28.627
Atomization energy at 0 K (kcal/mol): -1708.9316552221
Atomization energy at 298.15 K (kcal/mol): -1720.455230498
Atomization enthalpy at 298.15 K (kcal/mol): -1730.531142511
Atomization free energy at 298.15 K (kcal/mol): -1585.407136081