Molecule SMILES: CCc1c(n(cn1)C)C
Rotational constants A, B, C (GHz): 2.98546, 1.20123, 0.92085
Dipole moment mu (Debye): 3.7505
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1347.6095
Zero-point vibrational energy (Hartree): 0.182676
Internal energy at 0 K (Hartree): -383.326823
Internal energy at 298.15 K (Hartree): -383.316868
Enthalpy at 298.15 K (Hartree): -383.315923
Free energy at 298.15 K (Hartree): -383.362218
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -2025.863233289
Atomization energy at 298.15 K (kcal/mol): -2038.2803813811
Atomization enthalpy at 298.15 K (kcal/mol): -2050.1346539
Atomization free energy at 298.15 K (kcal/mol): -1885.087864229