Molecule SMILES: Cc1c([nH]nc1NC)C
Rotational constants A, B, C (GHz): 3.11044, 1.2087, 0.88637
Dipole moment mu (Debye): 1.9314
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1345.7364
Zero-point vibrational energy (Hartree): 0.170954
Internal energy at 0 K (Hartree): -399.360615
Internal energy at 298.15 K (Hartree): -399.350356
Enthalpy at 298.15 K (Hartree): -399.349412
Free energy at 298.15 K (Hartree): -399.396218
Heat capacity at 298.15 K (cal/mol K): 36.193
Atomization energy at 0 K (kcal/mol): -1898.463846073
Atomization energy at 298.15 K (kcal/mol): -1909.801051176
Atomization enthalpy at 298.15 K (kcal/mol): -1921.062955199
Atomization free energy at 298.15 K (kcal/mol): -1764.196372852