Molecule SMILES: Cc1coc(c1N)NC
Rotational constants A, B, C (GHz): 3.0759, 1.21534, 0.9212
Dipole moment mu (Debye): 0.9798
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1304.7112
Zero-point vibrational energy (Hartree): 0.159446
Internal energy at 0 K (Hartree): -419.22752
Internal energy at 298.15 K (Hartree): -419.217889
Enthalpy at 298.15 K (Hartree): -419.216945
Free energy at 298.15 K (Hartree): -419.261953
Heat capacity at 298.15 K (cal/mol K): 35.169
Atomization energy at 0 K (kcal/mol): -1827.216474213
Atomization energy at 298.15 K (kcal/mol): -1838.0592022241
Atomization enthalpy at 298.15 K (kcal/mol): -1848.728110242
Atomization free energy at 298.15 K (kcal/mol): -1698.952379595