Molecule SMILES: CCc1c(con1)C
Rotational constants A, B, C (GHz): 3.04886, 1.85383, 1.26342
Dipole moment mu (Debye): 3.1752
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 984.6746
Zero-point vibrational energy (Hartree): 0.141988
Internal energy at 0 K (Hartree): -363.873781
Internal energy at 298.15 K (Hartree): -363.865653
Enthalpy at 298.15 K (Hartree): -363.864709
Free energy at 298.15 K (Hartree): -363.90672
Heat capacity at 298.15 K (cal/mol K): 29.111
Atomization energy at 0 K (kcal/mol): -1658.036910268
Atomization energy at 298.15 K (kcal/mol): -1668.045678818
Atomization enthalpy at 298.15 K (kcal/mol): -1677.529222335
Atomization free energy at 298.15 K (kcal/mol): -1544.956023414