Molecule SMILES: CC1(C=CC=CC=C1)C
Rotational constants A, B, C (GHz): 2.66983, 1.50212, 1.24978
Dipole moment mu (Debye): 0.2077
Isotropic polarizability alpha (Bohr^3): 93.04
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1120.3918
Zero-point vibrational energy (Hartree): 0.183286
Internal energy at 0 K (Hartree): -349.979721
Internal energy at 298.15 K (Hartree): -349.971208
Enthalpy at 298.15 K (Hartree): -349.970263
Free energy at 298.15 K (Hartree): -350.011931
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -2105.604566973
Atomization energy at 298.15 K (kcal/mol): -2118.9278380611
Atomization enthalpy at 298.15 K (kcal/mol): -2130.78211058
Atomization free energy at 298.15 K (kcal/mol): -1963.4467955861