Molecule SMILES: CCc1c(cn(n1)C)C
Rotational constants A, B, C (GHz): 2.56905, 1.24306, 0.90414
Dipole moment mu (Debye): 1.9739
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1373.9278
Zero-point vibrational energy (Hartree): 0.182312
Internal energy at 0 K (Hartree): -383.310447
Internal energy at 298.15 K (Hartree): -383.300281
Enthalpy at 298.15 K (Hartree): -383.299337
Free energy at 298.15 K (Hartree): -383.34665
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -2015.587145905
Atomization energy at 298.15 K (kcal/mol): -2027.871889598
Atomization enthalpy at 298.15 K (kcal/mol): -2039.726789626
Atomization free energy at 298.15 K (kcal/mol): -1875.3188041171