Molecule SMILES: CCn1c(c(nn1)C)C
Rotational constants A, B, C (GHz): 2.92986, 1.26738, 0.96946
Dipole moment mu (Debye): 4.6608
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1285.6367
Zero-point vibrational energy (Hartree): 0.170305
Internal energy at 0 K (Hartree): -399.353419
Internal energy at 298.15 K (Hartree): -399.343484
Enthalpy at 298.15 K (Hartree): -399.34254
Free energy at 298.15 K (Hartree): -399.389411
Heat capacity at 298.15 K (cal/mol K): 34.671
Atomization energy at 0 K (kcal/mol): -1893.948291309
Atomization energy at 298.15 K (kcal/mol): -1905.488809328
Atomization enthalpy at 298.15 K (kcal/mol): -1916.750713351
Atomization free energy at 298.15 K (kcal/mol): -1759.924919089