Molecule SMILES: C1CC2OCC3NC23C1
Rotational constants A, B, C (GHz): 2.68924, 1.82275, 1.33158
Dipole moment mu (Debye): 2.4884
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1010.7336
Zero-point vibrational energy (Hartree): 0.17447
Internal energy at 0 K (Hartree): -403.14093
Internal energy at 298.15 K (Hartree): -403.133683
Enthalpy at 298.15 K (Hartree): -403.132739
Free energy at 298.15 K (Hartree): -403.172608
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1921.4846412471
Atomization energy at 298.15 K (kcal/mol): -1934.7125309671
Atomization enthalpy at 298.15 K (kcal/mol): -1945.97443499
Atomization free energy at 298.15 K (kcal/mol): -1785.1143853671