Molecule SMILES: C1C2OCC3NC3C12
Rotational constants A, B, C (GHz): 3.33872, 2.54297, 1.81279
Dipole moment mu (Debye): 2.6729
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 765.8015
Zero-point vibrational energy (Hartree): 0.145133
Internal energy at 0 K (Hartree): -363.81785
Internal energy at 298.15 K (Hartree): -363.811676
Enthalpy at 298.15 K (Hartree): -363.810732
Free energy at 298.15 K (Hartree): -363.847788
Heat capacity at 298.15 K (cal/mol K): 25.429
Atomization energy at 0 K (kcal/mol): -1622.9397043891
Atomization energy at 298.15 K (kcal/mol): -1634.174625525
Atomization enthalpy at 298.15 K (kcal/mol): -1643.658169042
Atomization free energy at 298.15 K (kcal/mol): -1507.975663026