Molecule SMILES: CC1C2C3C1C=CC23C
Rotational constants A, B, C (GHz): 3.03579, 1.57856, 1.23053
Dipole moment mu (Debye): 0.3556
Isotropic polarizability alpha (Bohr^3): 87.1
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1098.6286
Zero-point vibrational energy (Hartree): 0.183296
Internal energy at 0 K (Hartree): -349.935563
Internal energy at 298.15 K (Hartree): -349.927638
Enthalpy at 298.15 K (Hartree): -349.926694
Free energy at 298.15 K (Hartree): -349.967259
Heat capacity at 298.15 K (cal/mol K): 32.675
Atomization energy at 0 K (kcal/mol): -2077.895024551
Atomization energy at 298.15 K (kcal/mol): -2091.5872709311
Atomization enthalpy at 298.15 K (kcal/mol): -2103.442170959
Atomization free energy at 298.15 K (kcal/mol): -1935.4147135381