Molecule SMILES: C1C2CC=CC=CC12
Rotational constants A, B, C (GHz): 2.96363, 2.47061, 1.64349
Dipole moment mu (Debye): 0.5886
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 835.8695
Zero-point vibrational energy (Hartree): 0.156863
Internal energy at 0 K (Hartree): -310.668302
Internal energy at 298.15 K (Hartree): -310.661587
Enthalpy at 298.15 K (Hartree): -310.660643
Free energy at 298.15 K (Hartree): -310.699005
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1814.377012564
Atomization energy at 298.15 K (kcal/mol): -1826.1622590931
Atomization enthalpy at 298.15 K (kcal/mol): -1836.238798615
Atomization free energy at 298.15 K (kcal/mol): -1693.771665291