Molecule SMILES: Cc1nc(co1)N(C)C
Rotational constants A, B, C (GHz): 3.92404, 1.0822, 0.86938
Dipole moment mu (Debye): 0.8186
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1357.1782
Zero-point vibrational energy (Hartree): 0.158583
Internal energy at 0 K (Hartree): -419.24022
Internal energy at 298.15 K (Hartree): -419.230703
Enthalpy at 298.15 K (Hartree): -419.229759
Free energy at 298.15 K (Hartree): -419.274867
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -1835.1858385131
Atomization energy at 298.15 K (kcal/mol): -1846.10010255
Atomization enthalpy at 298.15 K (kcal/mol): -1856.769010568
Atomization free energy at 298.15 K (kcal/mol): -1707.056030821