Molecule SMILES: CCNc1coc(n1)O
Rotational constants A, B, C (GHz): 6.36526, 0.78187, 0.70407
Dipole moment mu (Debye): 2.1945
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1569.0847
Zero-point vibrational energy (Hartree): 0.13619
Internal energy at 0 K (Hartree): -455.175357
Internal energy at 298.15 K (Hartree): -455.166544
Enthalpy at 298.15 K (Hartree): -455.1656
Free energy at 298.15 K (Hartree): -455.209257
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1658.1504893971
Atomization energy at 298.15 K (kcal/mol): -1667.728786773
Atomization enthalpy at 298.15 K (kcal/mol): -1677.211702781
Atomization free energy at 298.15 K (kcal/mol): -1542.666870582