Molecule SMILES: CCc1cnn(n1)CC
Rotational constants A, B, C (GHz): 3.39271, 0.9827, 0.85884
Dipole moment mu (Debye): 0.5289
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1451.2104
Zero-point vibrational energy (Hartree): 0.171887
Internal energy at 0 K (Hartree): -399.353412
Internal energy at 298.15 K (Hartree): -399.343927
Enthalpy at 298.15 K (Hartree): -399.342982
Free energy at 298.15 K (Hartree): -399.391125
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1893.943898746
Atomization energy at 298.15 K (kcal/mol): -1905.766795815
Atomization enthalpy at 298.15 K (kcal/mol): -1917.028072329
Atomization free energy at 298.15 K (kcal/mol): -1761.000469515