Molecule SMILES: CC1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.30156, 2.45358, 2.0635
Dipole moment mu (Debye): 0.4161
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 762.1955
Zero-point vibrational energy (Hartree): 0.155944
Internal energy at 0 K (Hartree): -310.641694
Internal energy at 298.15 K (Hartree): -310.635364
Enthalpy at 298.15 K (Hartree): -310.63442
Free energy at 298.15 K (Hartree): -310.671632
Heat capacity at 298.15 K (cal/mol K): 26.527
Atomization energy at 0 K (kcal/mol): -1797.680253092
Atomization energy at 298.15 K (kcal/mol): -1809.707090586
Atomization enthalpy at 298.15 K (kcal/mol): -1819.783630108
Atomization free energy at 298.15 K (kcal/mol): -1676.594861434