Molecule SMILES: CCc1c(non1)CC
Rotational constants A, B, C (GHz): 1.77616, 1.682, 0.97656
Dipole moment mu (Debye): 4.038
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1262.8539
Zero-point vibrational energy (Hartree): 0.158598
Internal energy at 0 K (Hartree): -419.189144
Internal energy at 298.15 K (Hartree): -419.179839
Enthalpy at 298.15 K (Hartree): -419.178895
Free energy at 298.15 K (Hartree): -419.224946
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -1803.135188829
Atomization energy at 298.15 K (kcal/mol): -1814.182484774
Atomization enthalpy at 298.15 K (kcal/mol): -1824.851392792
Atomization free energy at 298.15 K (kcal/mol): -1675.730154032