Molecule SMILES: CCc1nc(n(n1)C)C
Rotational constants A, B, C (GHz): 3.26149, 1.10554, 0.88243
Dipole moment mu (Debye): 2.9422
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1391.2556
Zero-point vibrational energy (Hartree): 0.171021
Internal energy at 0 K (Hartree): -399.380601
Internal energy at 298.15 K (Hartree): -399.370626
Enthalpy at 298.15 K (Hartree): -399.369682
Free energy at 298.15 K (Hartree): -399.417125
Heat capacity at 298.15 K (cal/mol K): 34.456
Atomization energy at 0 K (kcal/mol): -1911.005240947
Atomization energy at 298.15 K (kcal/mol): -1922.5206586061
Atomization enthalpy at 298.15 K (kcal/mol): -1933.782562629
Atomization free energy at 298.15 K (kcal/mol): -1777.3157035151