Molecule SMILES: CC1=C(C=CCC=C1)C
Rotational constants A, B, C (GHz): 2.45179, 1.57976, 1.03436
Dipole moment mu (Debye): 0.2189
Isotropic polarizability alpha (Bohr^3): 95.82
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1213.791
Zero-point vibrational energy (Hartree): 0.182577
Internal energy at 0 K (Hartree): -349.984335
Internal energy at 298.15 K (Hartree): -349.975259
Enthalpy at 298.15 K (Hartree): -349.974315
Free energy at 298.15 K (Hartree): -350.017902
Heat capacity at 298.15 K (cal/mol K): 34.768
Atomization energy at 0 K (kcal/mol): -2108.499893499
Atomization energy at 298.15 K (kcal/mol): -2121.4698770201
Atomization enthalpy at 298.15 K (kcal/mol): -2133.324777048
Atomization free energy at 298.15 K (kcal/mol): -1967.1936518251