Molecule SMILES: CC1=CC2CC3C1C23C
Rotational constants A, B, C (GHz): 2.76787, 1.49435, 1.32576
Dipole moment mu (Debye): 0.437
Isotropic polarizability alpha (Bohr^3): 88.1
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1105.8106
Zero-point vibrational energy (Hartree): 0.18333
Internal energy at 0 K (Hartree): -349.943204
Internal energy at 298.15 K (Hartree): -349.935056
Enthalpy at 298.15 K (Hartree): -349.934111
Free energy at 298.15 K (Hartree): -349.975314
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -2082.68982082
Atomization energy at 298.15 K (kcal/mol): -2096.2421326931
Atomization enthalpy at 298.15 K (kcal/mol): -2108.096405212
Atomization free energy at 298.15 K (kcal/mol): -1940.4692985331