Molecule SMILES: CCc1c[nH]cc1C
Rotational constants A, B, C (GHz): 3.03373, 1.78509, 1.23151
Dipole moment mu (Debye): 1.6509
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1032.0686
Zero-point vibrational energy (Hartree): 0.166172
Internal energy at 0 K (Hartree): -327.976159
Internal energy at 298.15 K (Hartree): -327.967592
Enthalpy at 298.15 K (Hartree): -327.966648
Free energy at 298.15 K (Hartree): -328.009275
Heat capacity at 298.15 K (cal/mol K): 31.728
Atomization energy at 0 K (kcal/mol): -1858.613259519
Atomization energy at 298.15 K (kcal/mol): -1870.1242846151
Atomization enthalpy at 298.15 K (kcal/mol): -1880.793820142
Atomization free energy at 298.15 K (kcal/mol): -1732.5285036581