Molecule SMILES: C1C2C3OCC3N12
Rotational constants A, B, C (GHz): 5.4178, 3.0125, 2.81987
Dipole moment mu (Debye): 0.4225
Isotropic polarizability alpha (Bohr^3): 55.58
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 550.4755
Zero-point vibrational energy (Hartree): 0.115246
Internal energy at 0 K (Hartree): -324.485746
Internal energy at 298.15 K (Hartree): -324.480631
Enthalpy at 298.15 K (Hartree): -324.479687
Free energy at 298.15 K (Hartree): -324.514313
Heat capacity at 298.15 K (cal/mol K): 20.555
Atomization energy at 0 K (kcal/mol): -1318.732126315
Atomization energy at 298.15 K (kcal/mol): -1327.9652937411
Atomization enthalpy at 298.15 K (kcal/mol): -1335.670476752
Atomization free energy at 298.15 K (kcal/mol): -1225.40585029