Molecule SMILES: C1C2CC=C3C=CC1C23
Rotational constants A, B, C (GHz): 2.99113, 2.07305, 1.47998
Dipole moment mu (Debye): 0.5557
Isotropic polarizability alpha (Bohr^3): 86.41
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 917.3353
Zero-point vibrational energy (Hartree): 0.163033
Internal energy at 0 K (Hartree): -348.747115
Internal energy at 298.15 K (Hartree): -348.740799
Enthalpy at 298.15 K (Hartree): -348.739855
Free energy at 298.15 K (Hartree): -348.777304
Heat capacity at 298.15 K (cal/mol K): 27.491
Atomization energy at 0 K (kcal/mol): -1959.9848284331
Atomization energy at 298.15 K (kcal/mol): -1972.9096313061
Atomization enthalpy at 298.15 K (kcal/mol): -1983.578539324
Atomization free energy at 298.15 K (kcal/mol): -1829.9298231291