Molecule SMILES: CCn1cccc1
Rotational constants A, B, C (GHz): 6.54145, 1.94185, 1.69169
Dipole moment mu (Debye): 2.0863
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 778.2199
Zero-point vibrational energy (Hartree): 0.138541
Internal energy at 0 K (Hartree): -288.67872
Internal energy at 298.15 K (Hartree): -288.671959
Enthalpy at 298.15 K (Hartree): -288.671014
Free energy at 298.15 K (Hartree): -288.709817
Heat capacity at 298.15 K (cal/mol K): 25.042
Atomization energy at 0 K (kcal/mol): -1576.15828093
Atomization energy at 298.15 K (kcal/mol): -1586.136301539
Atomization enthalpy at 298.15 K (kcal/mol): -1595.026849051
Atomization free energy at 298.15 K (kcal/mol): -1471.304664575