Molecule SMILES: OC1CC2OC3C2NC13
Rotational constants A, B, C (GHz): 2.69663, 1.94757, 1.74298
Dipole moment mu (Debye): 2.1383
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 868.2439
Zero-point vibrational energy (Hartree): 0.151543
Internal energy at 0 K (Hartree): -439.041003
Internal energy at 298.15 K (Hartree): -439.034662
Enthalpy at 298.15 K (Hartree): -439.033718
Free energy at 298.15 K (Hartree): -439.071328
Heat capacity at 298.15 K (cal/mol K): 27.322
Atomization energy at 0 K (kcal/mol): -1722.4463165551
Atomization energy at 298.15 K (kcal/mol): -1734.464996432
Atomization enthalpy at 298.15 K (kcal/mol): -1744.540908445
Atomization free energy at 298.15 K (kcal/mol): -1598.341979098