Molecule SMILES: CCc1cncc(n1)C
Rotational constants A, B, C (GHz): 2.77819, 1.27446, 0.93352
Dipole moment mu (Debye): 0.8386
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1301.935
Zero-point vibrational energy (Hartree): 0.16
Internal energy at 0 K (Hartree): -382.138854
Internal energy at 298.15 K (Hartree): -382.129921
Enthalpy at 298.15 K (Hartree): -382.128977
Free energy at 298.15 K (Hartree): -382.173737
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1908.253613982
Atomization energy at 298.15 K (kcal/mol): -1919.5349707841
Atomization enthalpy at 298.15 K (kcal/mol): -1930.203878802
Atomization free energy at 298.15 K (kcal/mol): -1780.5279220861