Molecule SMILES: CC1C=CC=C(C)C=C1
Rotational constants A, B, C (GHz): 2.56844, 1.4011, 1.15753
Dipole moment mu (Debye): 0.2377
Isotropic polarizability alpha (Bohr^3): 94.82
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 1191.736
Zero-point vibrational energy (Hartree): 0.18352
Internal energy at 0 K (Hartree): -349.983356
Internal energy at 298.15 K (Hartree): -349.974566
Enthalpy at 298.15 K (Hartree): -349.973622
Free energy at 298.15 K (Hartree): -350.01631
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -2107.8855621881
Atomization energy at 298.15 K (kcal/mol): -2121.0350132831
Atomization enthalpy at 298.15 K (kcal/mol): -2132.889913311
Atomization free energy at 298.15 K (kcal/mol): -1966.194657497