Molecule SMILES: Cc1nc(no1)N(C)C
Rotational constants A, B, C (GHz): 4.03211, 1.10191, 0.88284
Dipole moment mu (Debye): 1.7321
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1326.1485
Zero-point vibrational energy (Hartree): 0.14689
Internal energy at 0 K (Hartree): -435.277892
Internal energy at 298.15 K (Hartree): -435.268385
Enthalpy at 298.15 K (Hartree): -435.267441
Free energy at 298.15 K (Hartree): -435.312885
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1710.221186217
Atomization energy at 298.15 K (kcal/mol): -1720.252545091
Atomization enthalpy at 298.15 K (kcal/mol): -1730.328457104
Atomization free energy at 298.15 K (kcal/mol): -1588.685870606