Molecule SMILES: CCc1cc(co1)C
Rotational constants A, B, C (GHz): 5.76952, 1.20283, 1.07402
Dipole moment mu (Debye): 0.6057
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1159.436
Zero-point vibrational energy (Hartree): 0.153713
Internal energy at 0 K (Hartree): -347.850078
Internal energy at 298.15 K (Hartree): -347.841761
Enthalpy at 298.15 K (Hartree): -347.840816
Free energy at 298.15 K (Hartree): -347.883184
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1791.767235785
Atomization energy at 298.15 K (kcal/mol): -1802.5465853871
Atomization enthalpy at 298.15 K (kcal/mol): -1812.6224974
Atomization free energy at 298.15 K (kcal/mol): -1672.4137689671