Molecule SMILES: Cc1coc(n1)CNC
Rotational constants A, B, C (GHz): 5.72476, 0.79121, 0.7262
Dipole moment mu (Debye): 1.6923
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1613.2229
Zero-point vibrational energy (Hartree): 0.159504
Internal energy at 0 K (Hartree): -419.236178
Internal energy at 298.15 K (Hartree): -419.226843
Enthalpy at 298.15 K (Hartree): -419.225899
Free energy at 298.15 K (Hartree): -419.27121
Heat capacity at 298.15 K (cal/mol K): 33.045
Atomization energy at 0 K (kcal/mol): -1832.649447135
Atomization energy at 298.15 K (kcal/mol): -1843.67791781
Atomization enthalpy at 298.15 K (kcal/mol): -1854.346825828
Atomization free energy at 298.15 K (kcal/mol): -1704.761230408