Molecule SMILES: CCc1cc(n[nH]1)NC
Rotational constants A, B, C (GHz): 3.91577, 0.89989, 0.78421
Dipole moment mu (Debye): 1.8224
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1527.6235
Zero-point vibrational energy (Hartree): 0.172202
Internal energy at 0 K (Hartree): -399.354497
Internal energy at 298.15 K (Hartree): -399.344818
Enthalpy at 298.15 K (Hartree): -399.343874
Free energy at 298.15 K (Hartree): -399.390081
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1894.624746011
Atomization energy at 298.15 K (kcal/mol): -1906.325906334
Atomization enthalpy at 298.15 K (kcal/mol): -1917.587810357
Atomization free energy at 298.15 K (kcal/mol): -1760.3453501191