Molecule SMILES: CCc1c(cncn1)C
Rotational constants A, B, C (GHz): 2.52046, 1.49772, 1.02103
Dipole moment mu (Debye): 2.7829
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1201.085
Zero-point vibrational energy (Hartree): 0.160769
Internal energy at 0 K (Hartree): -382.141155
Internal energy at 298.15 K (Hartree): -382.132466
Enthalpy at 298.15 K (Hartree): -382.131522
Free energy at 298.15 K (Hartree): -382.175046
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1909.697512191
Atomization energy at 298.15 K (kcal/mol): -1921.1319811891
Atomization enthalpy at 298.15 K (kcal/mol): -1931.800889207
Atomization free energy at 298.15 K (kcal/mol): -1781.349331367