Molecule SMILES: CCC1C=CC=CC=C1
Rotational constants A, B, C (GHz): 2.47824, 1.38987, 1.17153
Dipole moment mu (Debye): 0.1983
Isotropic polarizability alpha (Bohr^3): 92.86
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1767
Electronic spatial extent r2 (Bohr^2): 1187.8545
Zero-point vibrational energy (Hartree): 0.184381
Internal energy at 0 K (Hartree): -349.977911
Internal energy at 298.15 K (Hartree): -349.969371
Enthalpy at 298.15 K (Hartree): -349.968427
Free energy at 298.15 K (Hartree): -350.010929
Heat capacity at 298.15 K (cal/mol K): 33.339
Atomization energy at 0 K (kcal/mol): -2104.468775683
Atomization energy at 298.15 K (kcal/mol): -2117.7751040281
Atomization enthalpy at 298.15 K (kcal/mol): -2129.630004056
Atomization free energy at 298.15 K (kcal/mol): -1962.818031568