Molecule SMILES: CCc1cc(on1)C
Rotational constants A, B, C (GHz): 5.31711, 1.25612, 1.09022
Dipole moment mu (Debye): 2.9794
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1124.9894
Zero-point vibrational energy (Hartree): 0.141801
Internal energy at 0 K (Hartree): -363.879759
Internal energy at 298.15 K (Hartree): -363.871559
Enthalpy at 298.15 K (Hartree): -363.870615
Free energy at 298.15 K (Hartree): -363.91299
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1661.78815907
Atomization energy at 298.15 K (kcal/mol): -1671.751746972
Atomization enthalpy at 298.15 K (kcal/mol): -1681.235290489
Atomization free energy at 298.15 K (kcal/mol): -1548.890504844