Molecule SMILES: CC12C3C1C1=CC2C3=C1
Rotational constants A, B, C (GHz): 4.10989, 1.83963, 1.69685
Dipole moment mu (Debye): 1.0427
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1483
Electronic spatial extent r2 (Bohr^2): 848.5506
Zero-point vibrational energy (Hartree): 0.135983
Internal energy at 0 K (Hartree): -347.359915
Internal energy at 298.15 K (Hartree): -347.353493
Enthalpy at 298.15 K (Hartree): -347.352549
Free energy at 298.15 K (Hartree): -347.390122
Heat capacity at 298.15 K (cal/mol K): 27.206
Atomization energy at 0 K (kcal/mol): -1717.355963547
Atomization energy at 298.15 K (kcal/mol): -1728.4371449781
Atomization enthalpy at 298.15 K (kcal/mol): -1737.920060986
Atomization free energy at 298.15 K (kcal/mol): -1600.6832151771